methyl 2-(cyclopentylsulfamoyl)-6-(2,3-dimethylbenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 400418
• Molecular Formular: C23H28N2O5S2
• Molecular Mass: 476.60882
• Monoisotopic Mass: 476.14396401
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(C(=O)c1c(c(ccc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C23H28N2O5S2/c1-14-7-6-10-17(15(14)2)21(26)25-12-11-18-19(13-25)31-23(20(18)22(27)30-3)32(28,29)24-16-8-4-5-9-16/h6-7,10,16,24H,4-5,8-9,11-13H2,1-3H3
• InChIKey: SERNBHAOJMGOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclopentylsulfamoyl)-6-(2,3-dimethylbenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclopentylsulfamoyl)-6-(2,3-dimethylbenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(cyclopentylamino)sulfonyl]-6-(2,3-dimethylbenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.656922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.326535
• LogD (pH = 7.4): 4.164489
• Log P: 4.3292055
• Molar Refractivity: 124.4773 cm^3
• Polarizability: 48.02804 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: 6
• H Donor: 1
• Log P: 4.54
• LOG S: -5.84
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4