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

• ChemBase ID: 771712
• Molecular Formular: C22H25ClN2O5S2
• Molecular Mass: 497.0273
• Monoisotopic Mass: 496.08934159
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)CC1CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)Cl)C(=O)CC1CCCC1
• InChI: InChI=1S/C22H25ClN2O5S2/c1-30-21(27)20-17-10-11-25(19(26)12-14-4-2-3-5-14)13-18(17)31-22(20)32(28,29)24-16-8-6-15(23)7-9-16/h6-9,14,24H,2-5,10-13H2,1H3
• InChIKey: NZSXBLMPUCUHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(2-cyclopentylacetyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(2-cyclopentylacetyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(4-chlorophenyl)amino]sulfonyl}-6-(cyclopentylacetyl)-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): 4.0256114
• LogD (pH = 7.4): 3.329494
• Log P: 4.2130246
• Molar Refractivity: 123.0699 cm^3
• Polarizability: 48.46006 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: 4.17
• LOG S: -5.58
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5