2-chloro-3-[4-(4-methoxyphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]pyridine

• ChemBase ID: 85969
• Molecular Formular: C20H17ClN2O2S
• Molecular Mass: 384.87918
• Monoisotopic Mass: 384.06992647
• SMILES: N1(C(=O)c2cccnc2Cl)C(c2c(CC1)scc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1c2ccsc2CCN1C(=O)c1cccnc1Cl
• InChI: InChI=1S/C20H17ClN2O2S/c1-25-14-6-4-13(5-7-14)18-15-9-12-26-17(15)8-11-23(18)20(24)16-3-2-10-22-19(16)21/h2-7,9-10,12,18H,8,11H2,1H3
• InChIKey: ODFPEHGYIYUKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[4-(4-methoxyphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]pyridine
• IUPAC Traditional name: 2-chloro-3-[4-(4-methoxyphenyl)-4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]pyridine
• Synonyms: (2-chloro-3-pyridyl)[4-(4-methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl]methanone

Database IDs

• MDL Number: MFCD00663306
• PubChem SID: 162073085
• PubChem CID: 2796976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.181598
• LogD (pH = 7.4): 4.1815996
• Log P: 4.1815996
• Molar Refractivity: 104.3075 cm^3
• Polarizability: 39.372875 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true