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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:03:02 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0251660

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-

Description

9-(2-chlorophenyl)-14-cyclopropanecarbonyl-3,7-dimethyl-17-thia-2,4,5,8,14-pentaazatetracyclo[8.7.0.0²,⁶.0¹¹,¹⁶]heptadeca-1(10),3,5,8,11(16)-pentaene belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms. Based on a literature review very few articles have been published on 9-(2-chlorophenyl)-14-cyclopropanecarbonyl-3,7-dimethyl-17-thia-2,4,5,8,14-pentaazatetracyclo[8.7.0.0²,⁶.0¹¹,¹⁶]heptadeca-1(10),3,5,8,11(16)-pentaene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4h-pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (s)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112111032D          

 31 36  0  0  0  0            999 V2000
    5.9551    4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    3.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    2.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    2.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    3.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    2.0203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    2.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    0.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    4.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    4.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    4.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    4.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    6.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    5.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    5.7831    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 31  1  0  0  0  0
M  END

HMDB0251660
     RDKit          3D
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,...
 53 58  0  0  0  0  0  0  0  0999 V2000
   -1.8759    4.4994    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    3.6874    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    3.9639   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    2.9157   -0.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.9864   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.4810   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    1.8239   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    2.5690   -0.0166 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.1379   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.1284   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    0.4783   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.5436   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.7338    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -2.8351    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -3.9430    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -3.9820    2.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -2.9137    2.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -1.7919    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -0.4346    2.6187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.3948   -0.7939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    0.6715   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.4580   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.2504   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -1.3825    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -0.3621    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -0.7547   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -1.9794   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    0.1885   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153   -0.3750   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190   -0.0865   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.0053    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    3.8989    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    4.7725    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    5.4538    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -2.8126   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -4.7835    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -4.8565    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -2.9778    3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    0.7102   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.6085   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    1.0412   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    0.8159   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -1.1824   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -2.0565   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -1.2259    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -2.3901    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    1.2623   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    0.2903   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -1.4421   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    0.7839   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.9621    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.4345   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.6030    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
  6  2  1  0
 11  7  2  0
 18 13  1  0
 30 28  1  0
 21  5  1  0
 31  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
M  END


  Mrv1652309112111032D          

 31 36  0  0  0  0            999 V2000
    5.9551    4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    3.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    2.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    2.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    3.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    2.0203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    2.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    0.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    4.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    4.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    4.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    4.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    6.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    5.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    5.7831    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251660

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1N=C(C2=C(SC3=C2CCN(C3)C(=O)C2CC2)N2C(C)=NN=C12)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN5OS/c1-12-21-27-26-13(2)29(21)23-19(20(25-12)15-5-3-4-6-17(15)24)16-9-10-28(11-18(16)31-23)22(30)14-7-8-14/h3-6,12,14H,7-11H2,1-2H3

> <INCHI_KEY>
JEQVYSUCZLYBRQ-UHFFFAOYSA-N

> <FORMULA>
C23H22ClN5OS

> <MOLECULAR_WEIGHT>
451.97

> <EXACT_MASS>
451.1233592

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.433945233379184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-chlorophenyl)-14-cyclopropanecarbonyl-3,7-dimethyl-17-thia-2,4,5,8,14-pentaazatetracyclo[8.7.0.0^{2,6}.0^{11,16}]heptadeca-1(10),3,5,8,11(16)-pentaene

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.658769844333333

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.648674987017174

> <JCHEM_PKA_STRONGEST_BASIC>
4.262386348373086

> <JCHEM_POLAR_SURFACE_AREA>
63.38

> <JCHEM_REFRACTIVITY>
132.94539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-chlorophenyl)-14-cyclopropanecarbonyl-3,7-dimethyl-17-thia-2,4,5,8,14-pentaazatetracyclo[8.7.0.0^{2,6}.0^{11,16}]heptadeca-1(10),3,5,8,11(16)-pentaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251660
     RDKit          3D
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,...
 53 58  0  0  0  0  0  0  0  0999 V2000
   -1.8759    4.4994    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    3.6874    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    3.9639   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    2.9157   -0.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.9864   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.4810   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    1.8239   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    2.5690   -0.0166 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.1379   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.1284   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    0.4783   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.5436   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.7338    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -2.8351    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -3.9430    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -3.9820    2.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -2.9137    2.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -1.7919    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -0.4346    2.6187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.3948   -0.7939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    0.6715   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.4580   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.2504   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -1.3825    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -0.3621    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -0.7547   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -1.9794   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    0.1885   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153   -0.3750   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190   -0.0865   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.0053    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    3.8989    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    4.7725    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    5.4538    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -2.8126   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -4.7835    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -4.8565    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -2.9778    3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    0.7102   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.6085   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    1.0412   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    0.8159   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -1.1824   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -2.0565   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -1.2259    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -2.3901    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    1.2623   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    0.2903   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -1.4421   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    0.7839   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.9621    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.4345   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.6030    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
  6  2  1  0
 11  7  2  0
 18 13  1  0
 30 28  1  0
 21  5  1  0
 31  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.116   8.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.897   7.712   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.215   6.205   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      11.647   5.641   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      11.553   4.103   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.062   3.718   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.235   5.017   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.695   5.042   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.755   6.262   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.304   5.745   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.348   4.205   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       6.826   3.771   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       4.037   3.397   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.682   4.129   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.638   5.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.949   6.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.371   3.322   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.414   1.782   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.016   4.053   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.524   4.009   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.792   5.364   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.122   7.757   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.520   8.403   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.934   8.737   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.491   8.198   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.303   9.178   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.558  10.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.000  11.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.188  10.256   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       7.631  10.795   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0       9.497   2.285   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19                                                       
CONECT   22    9   23   24                                                  
CONECT   23   22    2                                                       
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31    6                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

COMPND    HMDB0251660
HETATM    1  C1  UNL     1      -1.876   4.499   1.014  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.821   3.687   0.209  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.068   3.964  -0.214  1.00  0.00           N  
HETATM    4  N2  UNL     1      -4.539   2.916  -0.948  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.622   1.986  -0.998  1.00  0.00           C  
HETATM    6  N3  UNL     1      -2.581   2.481  -0.283  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.310   1.824  -0.080  1.00  0.00           C  
HETATM    8  S1  UNL     1       0.213   2.569  -0.017  1.00  0.00           S  
HETATM    9  C5  UNL     1       1.183   1.138  -0.003  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.278   0.128  -0.046  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.054   0.478  -0.078  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.146  -0.544  -0.061  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.013  -1.734   0.695  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.790  -2.835   0.418  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.909  -3.943   1.215  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.202  -3.982   2.395  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.420  -2.914   2.717  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.326  -1.792   1.877  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -0.491  -0.435   2.619  1.00  0.00          CL  
HETATM   20  N4  UNL     1      -3.248  -0.395  -0.794  1.00  0.00           N  
HETATM   21  C15 UNL     1      -3.653   0.672  -1.682  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.017   0.458  -2.263  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.891  -1.250  -0.234  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.104  -1.383   0.584  1.00  0.00           C  
HETATM   25  N5  UNL     1       3.053  -0.362   0.097  1.00  0.00           N  
HETATM   26  C19 UNL     1       4.352  -0.755  -0.305  1.00  0.00           C  
HETATM   27  O1  UNL     1       4.647  -1.979  -0.232  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.374   0.188  -0.801  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.415  -0.375  -1.746  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.819  -0.087  -0.287  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.669   1.005   0.032  1.00  0.00           C  
HETATM   32  H1  UNL     1      -1.559   3.899   1.889  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.985   4.773   0.375  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.311   5.454   1.316  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.361  -2.813  -0.528  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.526  -4.784   0.964  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.281  -4.856   3.040  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.875  -2.978   3.658  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.924   0.710  -2.502  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.167  -0.608  -2.565  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.108   1.041  -3.223  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.838   0.816  -1.609  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.315  -1.182  -1.324  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.201  -2.056  -0.337  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.060  -1.226   1.654  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.561  -2.390   0.396  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.140   1.262  -0.869  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.863   0.290  -2.516  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.294  -1.442  -2.037  1.00  0.00           H  
HETATM   50  H19 UNL     1       7.465   0.784  -0.137  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.929  -0.962   0.369  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.122   1.435  -0.908  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.077   1.603   0.879  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   21
CONECT    6    7
CONECT    7    8   11   11
CONECT    8    9
CONECT    9   10   10   31
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   20   20
CONECT   13   14   14   18
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19
CONECT   20   21
CONECT   21   22   39
CONECT   22   40   41   42
CONECT   23   24   43   44
CONECT   24   25   45   46
CONECT   25   26   31
CONECT   26   27   27   28
CONECT   28   29   30   47
CONECT   29   30   48   49
CONECT   30   50   51
CONECT   31   52   53
END

HMDB0251660
     RDKit          3D
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,...
 53 58  0  0  0  0  0  0  0  0999 V2000
   -1.8759    4.4994    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    3.6874    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    3.9639   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    2.9157   -0.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.9864   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.4810   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    1.8239   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    2.5690   -0.0166 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.1379   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.1284   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    0.4783   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.5436   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.7338    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -2.8351    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -3.9430    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -3.9820    2.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -2.9137    2.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -1.7919    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -0.4346    2.6187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.3948   -0.7939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    0.6715   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.4580   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.2504   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -1.3825    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -0.3621    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -0.7547   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -1.9794   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    0.1885   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153   -0.3750   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190   -0.0865   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.0053    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    3.8989    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    4.7725    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    5.4538    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -2.8126   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -4.7835    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -4.8565    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -2.9778    3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    0.7102   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.6085   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    1.0412   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    0.8159   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -1.1824   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -2.0565   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -1.2259    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -2.3901    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    1.2623   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    0.2903   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -1.4421   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    0.7839   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.9621    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.4345   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.6030    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
  6  2  1  0
 11  7  2  0
 18 13  1  0
 30 28  1  0
 21  5  1  0
 31  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂ClN₅OS

Average Molecular Weight

451.97

Monoisotopic Molecular Weight

451.1233592

IUPAC Name

9-(2-chlorophenyl)-14-cyclopropanecarbonyl-3,7-dimethyl-17-thia-2,4,5,8,14-pentaazatetracyclo[8.7.0.0^{2,6}.0^{11,16}]heptadeca-1(10),3,5,8,11(16)-pentaene

Traditional Name

9-(2-chlorophenyl)-14-cyclopropanecarbonyl-3,7-dimethyl-17-thia-2,4,5,8,14-pentaazatetracyclo[8.7.0.0^{2,6}.0^{11,16}]heptadeca-1(10),3,5,8,11(16)-pentaene

CAS Registry Number

Not Available

SMILES

CC1N=C(C2=C(SC3=C2CCN(C3)C(=O)C2CC2)N2C(C)=NN=C12)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C23H22ClN5OS/c1-12-21-27-26-13(2)29(21)23-19(20(25-12)15-5-3-4-6-17(15)24)16-9-10-28(11-18(16)31-23)22(30)14-7-8-14/h3-6,12,14H,7-11H2,1-2H3

InChI Key

JEQVYSUCZLYBRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienodiazepines

Sub Class

Not Available

Direct Parent

Thienodiazepines

Alternative Parents

Substituents

Thieno-para-diazepine
Para-diazepine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Cyclopropanecarboxylic acid or derivatives
Benzenoid
Azole
Heteroaromatic compound
1,2,4-triazole
Thiophene
Tertiary carboxylic acid amide
Carboxamide group
Ketimine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Azacycle
Organohalogen compound
Imine
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.27	ALOGPS
logP	3.66	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.65	ChemAxon
pKa (Strongest Basic)	4.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	132.95 m³·mol⁻¹	ChemAxon
Polarizability	46.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	230.307	30932474
DeepCCS	[M+Na]+	206.037	30932474
AllCCS	[M+H]+	204.1	32859911
AllCCS	[M+H-H2O]+	202.2	32859911
AllCCS	[M+NH4]+	205.9	32859911
AllCCS	[M+Na]+	206.4	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-	CC1N=C(C2=C(SC3=C2CCN(C3)C(=O)C2CC2)N2C(C)=NN=C12)C1=CC=CC=C1Cl	4466.7	Standard polar	33892256
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-	CC1N=C(C2=C(SC3=C2CCN(C3)C(=O)C2CC2)N2C(C)=NN=C12)C1=CC=CC=C1Cl	3941.6	Standard non polar	33892256
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-	CC1N=C(C2=C(SC3=C2CCN(C3)C(=O)C2CC2)N2C(C)=NN=C12)C1=CC=CC=C1Cl	4046.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9107600000-8e87d19d564ce69953c4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- 10V, Positive-QTOF	splash10-0udi-0000900000-983d9d1a50a802203087	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- 20V, Positive-QTOF	splash10-0udi-1000900000-3dfb897597a4a525523e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- 40V, Positive-QTOF	splash10-00dl-1004900000-5812b0f08ee2ca47652a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- 10V, Negative-QTOF	splash10-0udi-0000900000-d3c5ef4d0ec961ae528f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- 20V, Negative-QTOF	splash10-0ue9-4002900000-302c926c55c367722b91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- 40V, Negative-QTOF	splash10-001i-9002100000-d233d019bcc981b4513c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19466268

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14986633

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)- (HMDB0251660)

MOL for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

3D MOL for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

3D SDF for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

3D-SDF for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

PDB for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

3D PDB for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

SMILES for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

INCHI for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

Structure for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

3D Structure for HMDB0251660 (4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra