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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:49:49 UTC

Update Date

2021-09-26 23:17:42 UTC

HMDB ID

HMDB0259878

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

Description

3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on 3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-n-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide 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

HMDB0259878
     RDKit          3D
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbo...
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.7348    1.5981   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    1.7339   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    1.0687   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.1251    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.5087    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.2147    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.9479    1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.6037    1.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -1.0250    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.7288   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.6335    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.3166    1.4922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.3538    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    0.9333    0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    0.8209    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0111    0.7173    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4856   -0.0304   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -2.2535   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -0.6261   -3.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -1.5450   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -2.7165   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -1.2178   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7740    2.0698   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309122100502D          

 24 26  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0574   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4176    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8 23  1  0  0  0  0
  4 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259878

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CNC(=O)C2=C(N)C3=C(S2)N=C(C)C=C3C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O2S/c1-10-8-11(2)21-18-14(10)15(19)16(24-18)17(22)20-9-12-4-6-13(23-3)7-5-12/h4-8H,9,19H2,1-3H3,(H,20,22)

> <INCHI_KEY>
MDNWGCQSCGNTKH-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O2S

> <MOLECULAR_WEIGHT>
341.43

> <EXACT_MASS>
341.119798038

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74597839194905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.238483476333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.686161779583077

> <JCHEM_PKA_STRONGEST_BASIC>
1.6492203982767513

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
96.3619

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259878
     RDKit          3D
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbo...
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.7348    1.5981   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    1.7339   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    1.0687   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.1251    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.5087    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.2147    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.9479    1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.6037    1.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -1.0250    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.7288   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.6335    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.3166    1.4922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.3538    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    0.9333    0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    0.8209    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1722    1.4260    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    0.0793   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -0.5138   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -1.2836   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -0.3900   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.8975   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -1.7039   -1.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.7173    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    1.3334   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775    2.6342   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    1.1108   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6616   -0.1186    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.2262    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -0.8599    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8560   -2.2535   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3901   -1.5450   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -2.7165   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -1.2178   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    0.9146   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    2.0698   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 17 18  1  0
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 24  3  1  0
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 23 42  1  0
 24 43  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       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.322  -0.476   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.107  -0.564   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.107   2.104   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.203   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.743   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.513   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.743   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.203   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.433   4.771   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.513   7.438   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.743   8.772   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.846   3.481   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23    8                                                            
CONECT   24    4                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0259878
HETATM    1  C1  UNL     1       7.735   1.598  -0.769  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.353   1.734  -0.905  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.389   1.069  -0.204  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.639   0.125   0.781  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.614  -0.509   1.452  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.280  -0.215   1.153  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.280  -0.948   1.930  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.923  -0.604   1.711  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.193  -1.025   0.555  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.812  -1.729  -0.280  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.205  -0.634   0.393  1.00  0.00           C  
HETATM   12  S1  UNL     1      -2.096   0.317   1.492  1.00  0.00           S  
HETATM   13  C9  UNL     1      -3.593   0.354   0.673  1.00  0.00           C  
HETATM   14  N2  UNL     1      -4.788   0.933   0.965  1.00  0.00           N  
HETATM   15  C10 UNL     1      -5.854   0.821   0.150  1.00  0.00           C  
HETATM   16  C11 UNL     1      -7.172   1.426   0.419  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.642   0.079  -0.993  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.447  -0.514  -1.308  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.377  -1.284  -2.580  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.345  -0.390  -0.453  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.114  -0.898  -0.596  1.00  0.00           C  
HETATM   22  N3  UNL     1      -1.664  -1.704  -1.717  1.00  0.00           N  
HETATM   23  C17 UNL     1       3.011   0.717   0.180  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.051   1.333  -0.472  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.177   2.634  -0.741  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.226   1.111  -1.649  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.016   1.128   0.174  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.662  -0.119   1.031  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.886  -1.226   2.199  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.524  -0.860   3.029  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.462  -2.043   1.714  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.428  -0.024   2.411  1.00  0.00           H  
HETATM   33  H9  UNL     1      -7.818   1.295  -0.450  1.00  0.00           H  
HETATM   34  H10 UNL     1      -7.049   2.523   0.612  1.00  0.00           H  
HETATM   35  H11 UNL     1      -7.589   0.930   1.337  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.486  -0.030  -1.673  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.856  -2.253  -2.447  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.914  -0.626  -3.336  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.390  -1.545  -2.948  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.541  -2.717  -1.660  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.461  -1.218  -2.618  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.965   0.915  -0.017  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.774   2.070  -1.243  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8   30   31
CONECT    8    9   32
CONECT    9   10   10   11
CONECT   11   12   21   21
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   33   34   35
CONECT   17   18   36
CONECT   18   19   20   20
CONECT   19   37   38   39
CONECT   20   21
CONECT   21   22
CONECT   22   40   41
CONECT   23   24   24   42
CONECT   24   43
END

HMDB0259878
     RDKit          3D
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbo...
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.7348    1.5981   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    1.7339   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    1.0687   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.1251    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.5087    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.2147    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.9479    1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.6037    1.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -1.0250    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.7288   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.6335    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.3166    1.4922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.3538    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    0.9333    0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    0.8209    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1722    1.4260    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    0.0793   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -0.5138   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -1.2836   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -0.3900   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.8975   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -1.7039   -1.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.7173    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    1.3334   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775    2.6342   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    1.1108   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    1.1284    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616   -0.1186    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.2262    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -0.8599    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -2.0427    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -0.0242    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8176    1.2946   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491    2.5234    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5885    0.9301    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4856   -0.0304   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -2.2535   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -0.6261   -3.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -1.5450   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -2.7165   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -1.2178   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    0.9146   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    2.0698   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21 11  2  0
 20 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Amino-N-(4-methoxybenzyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide	HMDB

Chemical Formula

C₁₈H₁₉N₃O₂S

Average Molecular Weight

341.43

Monoisotopic Molecular Weight

341.119798038

IUPAC Name

3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

Traditional Name

3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CNC(=O)C2=C(N)C3=C(S2)N=C(C)C=C3C)C=C1

InChI Identifier

InChI=1S/C18H19N3O2S/c1-10-8-11(2)21-18-14(10)15(19)16(24-18)17(22)20-9-12-4-6-13(23-3)7-5-12/h4-8H,9,19H2,1-3H3,(H,20,22)

InChI Key

MDNWGCQSCGNTKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyridines

Sub Class

Not Available

Direct Parent

Thienopyridines

Alternative Parents

Substituents

Pyridinecarboxamide
Thienopyridine
2-heteroaryl carboxamide
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
Alkyl aryl ether
Methylpyridine
Aminothiophene
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Thiophene
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	2.95	ALOGPS
logP	3.24	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.69	ChemAxon
pKa (Strongest Basic)	1.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.36 m³·mol⁻¹	ChemAxon
Polarizability	37.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	181.139	32859911
AllCCS	[M+H-H2O]+	178.055	32859911
AllCCS	[M+Na]+	184.81	32859911
AllCCS	[M+NH4]+	183.992	32859911
AllCCS	[M-H]-	183.93	32859911
AllCCS	[M+Na-2H]-	183.805	32859911
AllCCS	[M+HCOO]-	183.808	32859911
DeepCCS	[M+H]+	190.961	30932474
DeepCCS	[M-H]-	188.603	30932474
DeepCCS	[M-2H]-	222.84	30932474
DeepCCS	[M+Na]+	198.19	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide	COC1=CC=C(CNC(=O)C2=C(N)C3=C(S2)N=C(C)C=C3C)C=C1	4344.7	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide	COC1=CC=C(CNC(=O)C2=C(N)C3=C(S2)N=C(C)C=C3C)C=C1	3274.6	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide	COC1=CC=C(CNC(=O)C2=C(N)C3=C(S2)N=C(C)C=C3C)C=C1	3390.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TMS,isomer #1	COC1=CC=C(CNC(=O)C2=C(N[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	3312.0	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TMS,isomer #1	COC1=CC=C(CNC(=O)C2=C(N[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	2923.9	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TMS,isomer #1	COC1=CC=C(CNC(=O)C2=C(N[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	4005.6	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TMS,isomer #2	COC1=CC=C(CN(C(=O)C2=C(N)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C)C=C1	3221.0	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TMS,isomer #2	COC1=CC=C(CN(C(=O)C2=C(N)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C)C=C1	2951.4	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TMS,isomer #2	COC1=CC=C(CN(C(=O)C2=C(N)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C)C=C1	4089.0	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C)C=C1	3203.7	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C)C=C1	2904.6	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C)C=C1	3711.8	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TMS,isomer #2	COC1=CC=C(CNC(=O)C2=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	3212.2	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TMS,isomer #2	COC1=CC=C(CNC(=O)C2=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	2979.0	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TMS,isomer #2	COC1=CC=C(CNC(=O)C2=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	3752.0	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,3TMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C)C=C1	3112.8	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,3TMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C)C=C1	2924.5	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,3TMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C)C=C1	3494.4	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TBDMS,isomer #1	COC1=CC=C(CNC(=O)C2=C(N[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	3467.3	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TBDMS,isomer #1	COC1=CC=C(CNC(=O)C2=C(N[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	3129.4	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TBDMS,isomer #1	COC1=CC=C(CNC(=O)C2=C(N[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	4058.5	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TBDMS,isomer #2	COC1=CC=C(CN(C(=O)C2=C(N)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C(C)(C)C)C=C1	3451.0	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TBDMS,isomer #2	COC1=CC=C(CN(C(=O)C2=C(N)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C(C)(C)C)C=C1	3111.9	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,1TBDMS,isomer #2	COC1=CC=C(CN(C(=O)C2=C(N)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C(C)(C)C)C=C1	4107.0	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C(C)(C)C)C=C1	3559.3	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C(C)(C)C)C=C1	3272.3	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C(C)(C)C)C=C1	3875.0	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TBDMS,isomer #2	COC1=CC=C(CNC(=O)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	3564.3	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TBDMS,isomer #2	COC1=CC=C(CNC(=O)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	3366.3	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,2TBDMS,isomer #2	COC1=CC=C(CNC(=O)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)C=C1	3867.7	Standard polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,3TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C(C)(C)C)C=C1	3645.5	Semi standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,3TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C(C)(C)C)C=C1	3509.1	Standard non polar	33892256
3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,3TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C)C=C(C)N=C3S2)[Si](C)(C)C(C)(C)C)C=C1	3743.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ir-2921000000-d6c45e7e97b84f08c40c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide 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

754902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

864492

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 3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (HMDB0259878)

MOL for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

3D MOL for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

3D SDF for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

3D-SDF for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

PDB for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

3D PDB for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

SMILES for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

INCHI for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

Structure for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

3D Structure for HMDB0259878 (3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra