methyl 6-(1-methylcyclopropanecarbonyl)-2-[(3-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 404395
• Molecular Formular: C21H24N2O5S2
• Molecular Mass: 448.55566
• Monoisotopic Mass: 448.11266388
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(C(=O)C1(CC1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H24N2O5S2/c1-13-5-4-6-14(11-13)22-30(26,27)19-17(18(24)28-3)15-7-10-23(12-16(15)29-19)20(25)21(2)8-9-21/h4-6,11,22H,7-10,12H2,1-3H3
• InChIKey: PXJOTRCRALKNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(1-methylcyclopropanecarbonyl)-2-[(3-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(1-methylcyclopropanecarbonyl)-2-[(3-methylphenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[(1-methylcyclopropyl)carbonyl]-2-{[(3-methylphenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.693448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4163067
• LogD (pH = 7.4): 2.7183342
• Log P: 3.600677
• Molar Refractivity: 114.0302 cm^3
• Polarizability: 44.64297 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: 2.72
• LOG S: -4.04
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4