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Clopidogrel
CAS: 113665-84-2 | C16H16ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113665-84-2
Molecular Formula:
C16H16ClNO2S
Molecular Mass:
321.83 g/mol
Names and Synonyms:
Clopidogrel
Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (αS)-
Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (S)-
Clopidogrel
(S)-(+)-Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate
(S)-Methyl α-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl)-α-(o-chlorophenyl)acetate
SR 25990
(S)-Clopidogrel
(+)-(S)-Clopidogrel
Methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate
R 130964
Thrombo
Identifiers:
SMILES:
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChI:
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.83 g/mol | CAS Common Chemistry |
| 321.829 g/mol | RDKit | |
| 321.059027432 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C=1C=CC=CC1Cl)N2CC=3C=CSC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GKTWGGQPFAXNFI-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | Clopidogrel | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 3.6739000000000024 | RDKit |
| Molar Refractivity | 84.64200000000004 | RDKit |
