methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(3,3-dimethylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 732519
• Molecular Formular: C21H25ClN2O5S2
• Molecular Mass: 485.0166
• Monoisotopic Mass: 484.08934159
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)CC(C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)Cl)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H25ClN2O5S2/c1-21(2,3)11-17(25)24-10-9-15-16(12-24)30-20(18(15)19(26)29-4)31(27,28)23-14-7-5-13(22)6-8-14/h5-8,23H,9-12H2,1-4H3
• InChIKey: YUWQNQMUHAGHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(3,3-dimethylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(3,3-dimethylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(4-chlorophenyl)amino]sulfonyl}-6-(3,3-dimethylbutanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.684064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9002473
• LogD (pH = 7.4): 3.2041297
• Log P: 4.0876603
• Molar Refractivity: 120.1452 cm^3
• Polarizability: 47.34377 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: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -5.48
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5