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

• ChemBase ID: 572695
• Molecular Formular: C23H32N2O4S2
• Molecular Mass: 464.64118
• Monoisotopic Mass: 464.18034951
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1c(cc(cc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1ccc(cc1C)C
• InChI: InChI=1S/C23H32N2O4S2/c1-15(2)12-24(5)31(27,28)23-21(22(26)29-6)19-9-10-25(14-20(19)30-23)13-18-8-7-16(3)11-17(18)4/h7-8,11,15H,9-10,12-14H2,1-6H3
• InChIKey: PUCVJTQTQQLHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2780194
• LogD (pH = 7.4): 5.057149
• Log P: 5.0858874
• Molar Refractivity: 126.3759 cm^3
• Polarizability: 49.147182 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.95
• LOG S: -3.52
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5