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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:55:50 UTC

Update Date

2021-09-26 22:52:46 UTC

HMDB ID

HMDB0244797

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate

Description

Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate, also known as vicagrel, belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a small amount of articles have been published on Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)-2-(2-chlorophenyl)acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)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

  Mrv1652309102123562D          

 25 27  0  0  0  0            999 V2000
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    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
  2  4  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0244797
     RDKit          3D
Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophen...
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.4305   -2.3642    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -1.3803    0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.4858    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.4670    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.3716   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    0.9107   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    1.1011    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.2327    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    3.2261    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    3.0711   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.9177   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    1.7508   -2.5589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.2974   -1.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -0.0045   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -0.9543   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.8726   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -0.7888   -2.0881 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.7315   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.6595    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.4428    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240    0.3681    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.5653    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.7776    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.8527   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -0.9800   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -1.9182    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -3.1505    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   -2.8703    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -0.4053   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.3108    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    2.3290    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    4.1234    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    3.8538   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.0489   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.0377   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -0.5502   -3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.9557   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    0.0789    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   -0.3614    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110    1.3499    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -0.7471    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.6558    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.1167   -0.1992 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 11  6  1  0
 25 13  1  0
 24 16  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
M  END

  Mrv1652309102123562D          

 25 27  0  0  0  0            999 V2000
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    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
  2  4  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244797

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(N1CCC2=C(C1)C=C(OC(C)=O)S2)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3

> <INCHI_KEY>
GNHHCBSBCDGWND-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO4S

> <MOLECULAR_WEIGHT>
379.86

> <EXACT_MASS>
379.0645069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.40183012076575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[2-(acetyloxy)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.8050208539999995

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.225068056640948

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
95.2193

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [2-(acetyloxy)-4H,6H,7H-thieno[3,2-c]pyridin-5-yl](2-chlorophenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244797
     RDKit          3D
Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophen...
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.4305   -2.3642    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -1.3803    0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.4858    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.4670    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.3716   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    0.9107   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    1.1011    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.2327    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    3.2261    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    3.0711   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.9177   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    1.7508   -2.5589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.2974   -1.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -0.0045   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -0.9543   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.8726   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -0.7888   -2.0881 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.7315   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.6595    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.4428    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240    0.3681    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.5653    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.7776    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.8527   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -0.9800   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -1.9182    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -3.1505    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   -2.8703    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -0.4053   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.3108    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    2.3290    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    4.1234    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    3.8538   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.0489   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.0377   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -0.5502   -3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.9557   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    0.0789    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   -0.3614    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110    1.3499    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -0.7471    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.6558    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.1167   -0.1992 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 11  6  1  0
 25 13  1  0
 24 16  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.713   1.365   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -0.268  -0.057   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       2.530  -4.383   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.865  -2.843   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.531  -0.533   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0259803
HETATM    1  C1  UNL     1      -4.952   0.317  -2.229  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.617   0.240  -1.770  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.116   0.993  -0.718  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.914   1.790  -0.148  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.698   0.870  -0.278  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.628   0.567   1.164  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.443  -0.381   1.747  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.377  -0.665   3.103  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.481   0.009   3.901  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.665   0.959   3.315  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.727   1.249   1.948  1.00  0.00           C  
HETATM   12 CL1  UNL     1       0.357   2.473   1.322  1.00  0.00          CL  
HETATM   13  N1  UNL     1      -1.062  -0.086  -1.106  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.967   0.189  -2.468  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.362  -0.014  -3.106  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.432  -0.302  -2.100  1.00  0.00           C  
HETATM   17  S1  UNL     1       3.119  -0.132  -2.130  1.00  0.00           S  
HETATM   18  C13 UNL     1       3.490  -0.704  -0.567  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.743  -0.835   0.074  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.282   0.187   0.834  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.594  -0.007   1.480  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.643   1.253   0.955  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.260  -1.018  -0.056  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.188  -0.808  -0.857  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.278  -1.072  -0.530  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.199   1.391  -2.323  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.942  -0.136  -3.261  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.660  -0.270  -1.641  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.240   1.877  -0.506  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.166  -0.941   1.165  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.006  -1.401   3.569  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.425  -0.212   4.973  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.025   1.469   3.969  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.263   1.264  -2.652  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.753  -0.398  -3.024  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.290  -0.853  -3.852  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.705   0.861  -3.694  1.00  0.00           H  
HETATM   38  H13 UNL     1       7.371   0.662   1.017  1.00  0.00           H  
HETATM   39  H14 UNL     1       6.911  -1.063   1.385  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.561   0.198   2.578  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.183  -1.428   0.983  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.445  -1.164   0.537  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.491  -2.069  -1.004  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   29
CONECT    6    7    7   11
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12
CONECT   13   14   25
CONECT   14   15   34   35
CONECT   15   16   36   37
CONECT   16   17   24   24
CONECT   17   18
CONECT   18   19   23   23
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   38   39   40
CONECT   23   24   41
CONECT   24   25
CONECT   25   42   43
END

HMDB0244797
     RDKit          3D
Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophen...
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.4305   -2.3642    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -1.3803    0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.4858    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.4670    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.3716   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    0.9107   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    1.1011    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.2327    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    3.2261    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    3.0711   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.9177   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    1.7508   -2.5589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.2974   -1.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -0.0045   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -0.9543   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.8726   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -0.7888   -2.0881 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.7315   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.6595    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.4428    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240    0.3681    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.5653    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.7776    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.8527   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -0.9800   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -1.9182    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -3.1505    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   -2.8703    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -0.4053   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.3108    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    2.3290    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    4.1234    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    3.8538   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.0489   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.0377   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -0.5502   -3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.9557   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    0.0789    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   -0.3614    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110    1.3499    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -0.7471    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.6558    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.1167   -0.1992 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 11  6  1  0
 25 13  1  0
 24 16  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetic acid	Generator
Methyl 2-[2-(acetyloxy)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid	HMDB
Methyl 2-(2-acetoxy-6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate	HMDB
Vicagrel	HMDB

Chemical Formula

C₁₈H₁₈ClNO₄S

Average Molecular Weight

379.86

Monoisotopic Molecular Weight

379.0645069

IUPAC Name

methyl 2-[2-(acetyloxy)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate

Traditional Name

methyl [2-(acetyloxy)-4H,6H,7H-thieno[3,2-c]pyridin-5-yl](2-chlorophenyl)acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C(N1CCC2=C(C1)C=C(OC(C)=O)S2)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3

InChI Key

GNHHCBSBCDGWND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Thienopyridine
2,3,5-trisubstituted thiophene
Chlorobenzene
Halobenzene
Aralkylamine
Benzenoid
Aryl chloride
Aryl halide
Pyridine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Thiophene
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic oxide
Organohalogen compound
Amine
Organochloride
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
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	3.67	ALOGPS
logP	3.81	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	4.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.22 m³·mol⁻¹	ChemAxon
Polarizability	37.4 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.778	30932474
DeepCCS	[M-H]-	173.242	30932474
DeepCCS	[M-2H]-	207.712	30932474
DeepCCS	[M+Na]+	183.251	30932474
AllCCS	[M+H]+	183.8	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	184.5	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0109000000-8a0610e685b2c665b854	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate 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 - Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate 10V, Positive-QTOF	splash10-001r-0009000000-6ea66affdd0587da8ffd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate 20V, Positive-QTOF	splash10-001i-0109000000-fd4a4271e378a786ea1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate 40V, Positive-QTOF	splash10-004i-0695000000-ec5b89d9066ef9e9b536	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate 10V, Negative-QTOF	splash10-00or-0049000000-b6048a678d190f325c47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate 20V, Negative-QTOF	splash10-004i-4095000000-c46c59458017f0db525a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate 40V, Negative-QTOF	splash10-0059-6269000000-035069adebc81bbd82ab	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

28507477

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15097032

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 Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate (HMDB0244797)

MOL for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

3D MOL for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

3D SDF for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

3D-SDF for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

PDB for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

3D PDB for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

SMILES for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

INCHI for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

Structure for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

3D Structure for HMDB0244797 (Methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra