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

• ChemBase ID: 615676
• Molecular Formular: C23H28N2O5S2
• Molecular Mass: 476.60882
• Monoisotopic Mass: 476.14396401
• SMILES: c1(S(=O)(=O)Nc2c(c(ccc2)C)C)c(c2c(s1)CN(C(=O)C1CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1C)C)C(=O)C1CCCC1
• InChI: InChI=1S/C23H28N2O5S2/c1-14-7-6-10-18(15(14)2)24-32(28,29)23-20(22(27)30-3)17-11-12-25(13-19(17)31-23)21(26)16-8-4-5-9-16/h6-7,10,16,24H,4-5,8-9,11-13H2,1-3H3
• InChIKey: LNYVTBGXNGLWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.70832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.267601
• LogD (pH = 7.4): 3.5668056
• Log P: 4.4472213
• Molar Refractivity: 123.7724 cm^3
• Polarizability: 48.231724 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -4.9
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4