N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide

• ChemBase ID: 370339
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1Cc3c(scc3)CC1)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)N1CCc3c(C1)ccs3)n(c(=O)n2C)C
• InChI: InChI=1S/C18H20N4O3S/c1-20-13-8-12(15(25-3)9-14(13)21(2)18(20)24)19-17(23)22-6-4-16-11(10-22)5-7-26-16/h5,7-9H,4,6,10H2,1-3H3,(H,19,23)
• InChIKey: JRBSFZDWELCLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-4H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• Synonyms: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1064966
• LogD (pH = 7.4): 2.1064782
• Log P: 2.1064968
• Molar Refractivity: 100.9454 cm^3
• Polarizability: 37.235264 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.72
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 2