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

• ChemBase ID: 748643
• Molecular Formular: C21H26N2O4S2
• Molecular Mass: 434.57214
• Monoisotopic Mass: 434.13339932
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(Cc1cc(c(cc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H26N2O4S2/c1-13-4-5-15(10-14(13)2)11-23-9-8-17-18(12-23)28-21(19(17)20(24)27-3)29(25,26)22-16-6-7-16/h4-5,10,16,22H,6-9,11-12H2,1-3H3
• InChIKey: LVMQVEHRGIRKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclopropylsulfamoyl)-6-[(3,4-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclopropylsulfamoyl)-6-[(3,4-dimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(cyclopropylamino)sulfonyl]-6-(3,4-dimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.714841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3685918
• LogD (pH = 7.4): 3.9086509
• Log P: 3.9597561
• Molar Refractivity: 114.9462 cm^3
• Polarizability: 44.754642 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.98
• LOG S: -4.03
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5