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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:47:56 UTC

Update Date

2021-09-26 23:18:11 UTC

HMDB ID

HMDB0260205

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

Description

(S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate, also known as tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid, 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 (S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-(+)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate 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


  Mrv1652309122101482D          

 31 34  0  0  0  0            999 V2000
    5.6412   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.4515    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -2.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -0.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -1.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188   -3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768   -3.7438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  5 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 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
 27 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

HMDB0260205
     RDKit          3D
(S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.8858    2.8193    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    2.2177    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    3.0130   -0.3046 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    1.6626   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.5991   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.8944    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -0.1111    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -0.8056   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -1.8411   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -3.1462   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.1826   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -3.9917   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -5.3184   -1.8099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -2.6751   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.6048   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -1.1793   -0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -0.3738   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.2595   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -0.6377   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    0.0254   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -0.7430    1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -0.1731    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.3160    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -0.5988    2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -0.7037    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    0.7525   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    1.1228   -1.9288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    2.2125   -2.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    2.5439   -2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    3.6526   -2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.6504   -1.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    1.9875    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    3.5234    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    3.3586    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -1.0181    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    0.3529    2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.2213    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -3.3549   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -5.2112   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933   -2.4696   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -0.5831   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.0619    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -2.0222    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -1.9007   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    1.6702    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    1.6294    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    1.8243    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -0.1979    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -1.7190    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145   -0.2402    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341   -0.1848   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -1.7906    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -0.5826    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    4.3334   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    3.3097   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    4.3079   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
  6  2  2  0
 15  9  1  0
 31 26  1  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
M  END


  Mrv1652309122101482D          

 31 34  0  0  0  0            999 V2000
    5.6412   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.4515    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -2.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -0.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -1.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188   -3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768   -3.7438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  5 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 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
 27 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260205

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C2=C(S1)N1C(C)=NN=C1C(CC(=O)OC(C)(C)C)N=C2C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3

> <INCHI_KEY>
DNVXATUJJDPFDM-UHFFFAOYSA-N

> <FORMULA>
C23H25ClN4O2S

> <MOLECULAR_WEIGHT>
456.99

> <EXACT_MASS>
456.1386749

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.004151189954484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
5.255678583000002

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.630347270396147

> <JCHEM_PKA_STRONGEST_BASIC>
4.414495429252544

> <JCHEM_POLAR_SURFACE_AREA>
69.37

> <JCHEM_REFRACTIVITY>
134.34620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl [7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260205
     RDKit          3D
(S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.8858    2.8193    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    2.2177    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    3.0130   -0.3046 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    1.6626   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.5991   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.8944    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -0.1111    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -0.8056   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -1.8411   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -3.1462   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.1826   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -3.9917   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -5.3184   -1.8099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -2.6751   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.6048   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -1.1793   -0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -0.3738   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.2595   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -0.6377   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    0.0254   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -0.7430    1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -0.1731    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.3160    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -0.5988    2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -0.7037    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    0.7525   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    1.1228   -1.9288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    2.2125   -2.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    2.5439   -2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    3.6526   -2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.6504   -1.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    1.9875    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    3.5234    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    3.3586    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -1.0181    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    0.3529    2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.2213    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -3.3549   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -5.2112   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933   -2.4696   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -0.5831   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.0619    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -2.0222    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -1.9007   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    1.6702    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    1.6294    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    1.8243    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -0.1979    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -1.7190    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145   -0.2402    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341   -0.1848   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -1.7906    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -0.5826    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    4.3334   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    3.3097   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    4.3079   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
  6  2  2  0
 15  9  1  0
 31 26  1  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      10.530  -1.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.245  -1.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.176   0.433   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       7.691   0.843   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       6.843  -0.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.803  -1.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.461  -3.148   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.073  -3.816   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.686  -3.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.343  -1.646   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.901  -1.105   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.970   0.433   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.455   0.843   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.303  -0.442   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.996   2.285   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.482  -4.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.048  -3.545   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.818  -2.023   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.844  -4.505   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.590  -3.943   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.023  -3.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.152  -5.376   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.027  -2.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.665  -4.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.098  -3.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.302  -4.505   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.073  -6.028   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.639  -6.591   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.435  -5.631   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      12.277  -6.988   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0      10.380   1.393   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10    5                                                  
CONECT   15   13                                                            
CONECT   16    9   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    7   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0260205
HETATM    1  C1  UNL     1      -4.886   2.819   1.287  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.685   2.218   0.602  1.00  0.00           C  
HETATM    3  S1  UNL     1      -2.465   3.013  -0.305  1.00  0.00           S  
HETATM    4  C3  UNL     1      -1.521   1.663  -0.706  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.182   0.599  -0.132  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.307   0.894   0.558  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.072  -0.111   1.420  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.723  -0.806  -0.340  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.701  -1.841  -0.561  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.244  -3.146  -0.523  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.055  -4.183  -0.898  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.343  -3.992  -1.327  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -5.395  -5.318  -1.810  1.00  0.00          CL  
HETATM   14  C12 UNL     1      -4.776  -2.675  -1.358  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.963  -1.605  -0.980  1.00  0.00           C  
HETATM   16  N1  UNL     1      -0.455  -1.179  -0.342  1.00  0.00           N  
HETATM   17  C14 UNL     1       0.744  -0.374  -0.167  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.952  -1.260  -0.236  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.246  -0.638  -0.043  1.00  0.00           C  
HETATM   20  O1  UNL     1       3.806   0.025  -0.934  1.00  0.00           O  
HETATM   21  O2  UNL     1       3.960  -0.743   1.166  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.199  -0.173   1.416  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.251   1.316   1.324  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.616  -0.599   2.823  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.285  -0.704   0.484  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.763   0.753  -1.133  1.00  0.00           C  
HETATM   27  N2  UNL     1       1.721   1.123  -1.929  1.00  0.00           N  
HETATM   28  N3  UNL     1       1.347   2.213  -2.645  1.00  0.00           N  
HETATM   29  C22 UNL     1       0.094   2.544  -2.282  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.802   3.653  -2.723  1.00  0.00           C  
HETATM   31  N4  UNL     1      -0.243   1.650  -1.369  1.00  0.00           N  
HETATM   32  H1  UNL     1      -5.562   1.988   1.514  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.414   3.523   0.581  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.578   3.359   2.193  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.477  -1.018   1.610  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.122   0.353   2.461  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.105  -0.221   1.132  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.227  -3.355  -0.191  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.667  -5.211  -0.857  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.793  -2.470  -1.690  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.379  -0.583  -1.099  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.688   0.062   0.839  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.835  -2.022   0.598  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.904  -1.901  -1.154  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.906   1.670   0.339  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.323   1.629   1.398  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.739   1.824   2.170  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.877  -0.198   3.542  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.606  -1.719   2.853  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.614  -0.240   3.089  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.234  -0.185  -0.516  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.128  -1.791   0.321  1.00  0.00           H  
HETATM   53  H22 UNL     1       7.280  -0.583   0.931  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.956   4.333  -1.831  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.757   3.310  -3.123  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.265   4.308  -3.447  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   31
CONECT    5    6    8
CONECT    6    7
CONECT    7   35   36   37
CONECT    8    9   16   16
CONECT    9   10   10   15
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   14   15   15   40
CONECT   15   41
CONECT   16   17
CONECT   17   18   26   42
CONECT   18   19   43   44
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   24   25
CONECT   23   45   46   47
CONECT   24   48   49   50
CONECT   25   51   52   53
CONECT   26   27   27   31
CONECT   27   28
CONECT   28   29   29
CONECT   29   30   31
CONECT   30   54   55   56
END

HMDB0260205
     RDKit          3D
(S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.8858    2.8193    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    2.2177    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    3.0130   -0.3046 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    1.6626   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.5991   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.8944    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -0.1111    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -0.8056   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -1.8411   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -3.1462   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.1826   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -3.9917   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -5.3184   -1.8099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -2.6751   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.6048   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -1.1793   -0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -0.3738   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.2595   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -0.6377   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    0.0254   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -0.7430    1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -0.1731    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.3160    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -0.5988    2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -0.7037    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    0.7525   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    1.1228   -1.9288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    2.2125   -2.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    2.5439   -2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    3.6526   -2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.6504   -1.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    1.9875    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    3.5234    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    3.3586    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -1.0181    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    0.3529    2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.2213    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -3.3549   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -5.2112   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933   -2.4696   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -0.5831   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.0619    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -2.0222    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -1.9007   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    1.6702    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    1.6294    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    1.8243    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -0.1979    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -1.7190    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145   -0.2402    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341   -0.1848   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -1.7906    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -0.5826    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    4.3334   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    3.3097   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    4.3079   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
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 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-(+)-Tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetic acid	Generator
Tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid	HMDB

Chemical Formula

C₂₃H₂₅ClN₄O₂S

Average Molecular Weight

456.99

Monoisotopic Molecular Weight

456.1386749

IUPAC Name

tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

Traditional Name

tert-butyl [7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

CAS Registry Number

Not Available

SMILES

CC1=C(C)C2=C(S1)N1C(C)=NN=C1C(CC(=O)OC(C)(C)C)N=C2C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3

InChI Key

DNVXATUJJDPFDM-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
Benzenoid
Azole
Heteroaromatic compound
1,2,4-triazole
Thiophene
Carboxylic acid ester
Ketimine
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Imine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organohalogen 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)

Source

Exogenous

Exogenous (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	3.58	ALOGPS
logP	5.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.63	ChemAxon
pKa (Strongest Basic)	4.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.35 m³·mol⁻¹	ChemAxon
Polarizability	48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	204.828	32859911
AllCCS	[M+H-H2O]+	202.726	32859911
AllCCS	[M+Na]+	207.304	32859911
AllCCS	[M+NH4]+	206.755	32859911
AllCCS	[M-H]-	205.233	32859911
AllCCS	[M+Na-2H]-	205.271	32859911
AllCCS	[M+HCOO]-	205.472	32859911
DeepCCS	[M+H]+	210.89	30932474
DeepCCS	[M-H]-	208.494	30932474
DeepCCS	[M-2H]-	241.447	30932474
DeepCCS	[M+Na]+	216.802	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate	CC1=C(C)C2=C(S1)N1C(C)=NN=C1C(CC(=O)OC(C)(C)C)N=C2C1=CC=C(Cl)C=C1	4128.6	Standard polar	33892256
(S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate	CC1=C(C)C2=C(S1)N1C(C)=NN=C1C(CC(=O)OC(C)(C)C)N=C2C1=CC=C(Cl)C=C1	3152.2	Standard non polar	33892256
(S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate	CC1=C(C)C2=C(S1)N1C(C)=NN=C1C(CC(=O)OC(C)(C)C)N=C2C1=CC=C(Cl)C=C1	3445.9	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 - (S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9001100000-3ad7c39c6b0341f012e9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

28659120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49871817

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 (S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate (HMDB0260205)

MOL for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

3D MOL for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

3D SDF for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

3D-SDF for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

PDB for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

3D PDB for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

SMILES for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

INCHI for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

Structure for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

3D Structure for HMDB0260205 ((S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra