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

• ChemBase ID: 579814
• 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(CC)C)CC2)C(=O)OC
• Canonical SMILES: CCC(CC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H25ClN2O5S2/c1-4-13(2)11-18(25)24-10-9-16-17(12-24)30-21(19(16)20(26)29-3)31(27,28)23-15-7-5-14(22)6-8-15/h5-8,13,23H,4,9-12H2,1-3H3
• InChIKey: NQABYLXWQWFSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(3-methylpentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(3-methylpentanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(4-chlorophenyl)amino]sulfonyl}-6-(3-methylpentanoyl)-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): 4.044769
• LogD (pH = 7.4): 3.3486514
• Log P: 4.232182
• Molar Refractivity: 120.2711 cm^3
• Polarizability: 47.34377 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.06
• LOG S: -5.24
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5