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Thieno[3,2-C]Pyridine-5(4H)-Acetic Acid, Α-(2-Chlorophenyl)-6,7-Dihydro-, Methyl Ester, (Αs)-, (1R,4S)-7,7-Dimethyl-2-Oxobicyclo[2.2.1]Heptane-1-Methanesulfonate (1:1)
CAS: 120202-68-8 | C26H32ClNO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120202-68-8
Molecular Formula:
C26H32ClNO6S2
Molecular Mass:
554.13 g/mol
Names and Synonyms:
Thieno[3,2-C]Pyridine-5(4H)-Acetic Acid, Α-(2-Chlorophenyl)-6,7-Dihydro-, Methyl Ester, (Αs)-, (1R,4S)-7,7-Dimethyl-2-Oxobicyclo[2.2.1]Heptane-1-Methanesulfonate (1:1)
Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (αS)-, (1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate (1:1)
Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (S)-, (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate
Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (αS)-, (1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1R)-, compd. with (S)-methyl α-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate (1:1)
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1R,4S)-, compd. with methyl (αS)-α-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate (1:1)
Clopidogrel (-)-(1R)-camphor-10 sulfonate
(S)-Clopidogrel l-camphor-10 sulfonate
(S)-Clopidogrel L-camphorsulfonate
Identifiers:
SMILES:
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChI:
InChI=1S/C16H16ClNO2S.C10H16O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7,9,15H,6,8,10H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t15-;7-,10-/m00/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 | 554.13 g/mol | CAS Common Chemistry |
| 554.1300000000001 g/mol | RDKit | |
| 553.135957424 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C=1C=CC=CC1Cl)N2CC=3C=CSC3CC2.O=C1CC2CCC1(CS(=O)(=O)O)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16ClNO2S.C10H16O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7,9,15H,6,8,10H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t15-;7-,10-/m00/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XEENARPWPCQXST-LGPMUQLOSA-N | CAS Common Chemistry |
| Name | Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (αS)-, (1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.98 Ų | RDKit |
| LogP | 4.943500000000005 | RDKit |
| Molar Refractivity | 139.6195999999999 | RDKit |
