methyl 6-(2,2-diphenylacetyl)-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 834723
• Molecular Formular: C24H24N2O5S2
• Molecular Mass: 484.58776
• Monoisotopic Mass: 484.11266388
• SMILES: c1(c(c2c(s1)CN(C(=O)C(c1ccccc1)c1ccccc1)CC2)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N2O5S2/c1-25-33(29,30)24-21(23(28)31-2)18-13-14-26(15-19(18)32-24)22(27)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20,25H,13-15H2,1-2H3
• InChIKey: ZOLWHODLWAGTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2,2-diphenylacetyl)-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2,2-diphenylacetyl)-2-(methylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(diphenylacetyl)-2-[(methylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6771617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6020672
• LogD (pH = 7.4): 3.4458272
• Log P: 3.6046166
• Molar Refractivity: 126.7026 cm^3
• Polarizability: 49.47277 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.8
• LOG S: -5.05
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5