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

• ChemBase ID: 85949
• Molecular Formular: C19H14Cl2N2OS
• Molecular Mass: 389.29826
• Monoisotopic Mass: 388.02038944
• SMILES: N1(C(=O)c2cccnc2Cl)C(c2c(CC1)scc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1c2ccsc2CCN1C(=O)c1cccnc1Cl
• InChI: InChI=1S/C19H14Cl2N2OS/c20-13-5-3-12(4-6-13)17-14-8-11-25-16(14)7-10-23(17)19(24)15-2-1-9-22-18(15)21/h1-6,8-9,11,17H,7,10H2
• InChIKey: MIUWNTNTKOQYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00104061
• PubChem SID: 162073065
• PubChem CID: 2796887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.943314
• LogD (pH = 7.4): 4.9433155
• Log P: 4.9433155
• Molar Refractivity: 102.6491 cm^3
• Polarizability: 38.734653 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true