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

• ChemBase ID: 739708
• Molecular Formular: C20H26N2O5S2
• Molecular Mass: 438.56084
• Monoisotopic Mass: 438.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(CC2)C(COC)C)C(=O)OC
• Canonical SMILES: COCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1cccc(c1)C)C
• InChI: InChI=1S/C20H26N2O5S2/c1-13-6-5-7-15(10-13)21-29(24,25)20-18(19(23)27-4)16-8-9-22(11-17(16)28-20)14(2)12-26-3/h5-7,10,14,21H,8-9,11-12H2,1-4H3
• InChIKey: ZKANONIUTYOSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.3299875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.613543
• LogD (pH = 7.4): 2.5089815
• Log P: 2.6982398
• Molar Refractivity: 113.3211 cm^3
• Polarizability: 44.433277 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.61
• LOG S: -3.11
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5