2-chloro-N-{4-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyridine-3-carboxamide

• ChemBase ID: 81399
• Molecular Formular: C15H14ClN3O2S
• Molecular Mass: 335.80856
• Monoisotopic Mass: 335.04952538
• SMILES: N1(C(=O)NC(=O)c2cccnc2Cl)C(c2c(CC1)scc2)C
• Canonical SMILES: O=C(N1CCc2c(C1C)ccs2)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C15H14ClN3O2S/c1-9-10-5-8-22-12(10)4-7-19(9)15(21)18-14(20)11-3-2-6-17-13(11)16/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,20,21)
• InChIKey: AZRMDXPINRAULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-{4-methyl-4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyridine-3-carboxamide
• Synonyms: N5-[(2-chloro-3-pyridyl)carbonyl]-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide

Database IDs

• MDL Number: MFCD00103520
• PubChem SID: 162068518
• PubChem CID: 2777276

CALCULATED PROPERTIES

• Acid pKa: 9.750137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.626642
• LogD (pH = 7.4): 2.6247544
• Log P: 2.6266685
• Molar Refractivity: 86.2229 cm^3
• Polarizability: 32.23477 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true