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

• ChemBase ID: 427714
• Molecular Formular: C21H23ClN2O5S2
• Molecular Mass: 483.00072
• Monoisotopic Mass: 482.07369153
• SMILES: c1(c(c2c(s1)CN(C(=O)C1(CC1)C)CC2)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H23ClN2O5S2/c1-21(7-8-21)20(26)24-9-6-15-16(12-24)30-19(17(15)18(25)29-2)31(27,28)23-11-13-4-3-5-14(22)10-13/h3-5,10,23H,6-9,11-12H2,1-2H3
• InChIKey: JQICMMQMFLSFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6527667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7551184
• LogD (pH = 7.4): 3.5918608
• Log P: 3.757815
• Molar Refractivity: 118.6288 cm^3
• Polarizability: 46.643044 Å^3
• Polar Surface Area: 92.78 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: 3.04
• LOG S: -4.93
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5