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

• ChemBase ID: 164913
• Molecular Formular: C16H17Cl2NO2S
• Molecular Mass: 358.28268
• Monoisotopic Mass: 357.03570515
• SMILES: C1c2c(CCN1C(c1c(cccc1)Cl)C(=O)OC)ccs2.Cl
• Canonical SMILES: COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)scc2.Cl
• InChI: InChI=1S/C16H16ClNO2S.ClH/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-11-7-9-21-14(11)10-18;/h2-5,7,9,15H,6,8,10H2,1H3;1H
• InChIKey: SYAKRIYLSOOCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[2,3-c]pyridin-6-yl}acetate hydrochloride
• IUPAC Traditional name: methyl 2-(2-chlorophenyl)-2-{4H,5H,7H-thieno[2,3-c]pyridin-6-yl}acetate hydrochloride
• Synonyms: Methyl (+/-)-(o-Chlorophenyl)-4,5-dihydrothieno[3,2-c]pyridine-6(7H)acetate Hydrochloride; α-(2-Chlorophenyl)-4,7-dihydro-thieno[2,3-c]pyridine-6(5H)acetic Acid Methyl Ester Hydrochloride; Clopidogrel Related Compound B

Database IDs

• CAS Number: 144750-52-7
• PubChem SID: 162259047
• PubChem CID: 46781054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7609375
• LogD (pH = 7.4): 4.0270553
• Log P: 4.031764
• Molar Refractivity: 84.8166 cm^3
• Polarizability: 32.981842 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 139-141°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C587260

A tetrahydrothienopyridine as inhibitor of angiogenesis.

REFERENCES

• Maffrand, J. P., et al.: Eur. J. Med. Chem., 9, 483 (1974)
• Thebault, J.J., et al.: Clin. Pharmacol. Ther., 18, 485 (1974)