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

• ChemBase ID: 783693
• Molecular Formular: C24H30N2O5S2
• Molecular Mass: 490.6354
• Monoisotopic Mass: 490.15961407
• SMILES: c1(c(c2c(s1)CN(C(=O)CC1CCCC1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H30N2O5S2/c1-31-23(28)22-19-12-14-26(21(27)15-18-9-5-6-10-18)16-20(19)32-24(22)33(29,30)25-13-11-17-7-3-2-4-8-17/h2-4,7-8,18,25H,5-6,9-16H2,1H3
• InChIKey: GJORSCFDUVMQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.9615402
• LogD (pH = 7.4): 3.802125
• Log P: 3.964156
• Molar Refractivity: 127.8551 cm^3
• Polarizability: 50.21875 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 7.666024
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.87
• LOG S: -6.04
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1