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

• ChemBase ID: 525939
• Molecular Formular: C20H21ClN2O5S2
• Molecular Mass: 468.97414
• Monoisotopic Mass: 468.05804146
• SMILES: c1(c(c2c(s1)CN(C(=O)CC=C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN2O5S2/c1-3-4-17(24)23-10-9-15-16(12-23)29-20(18(15)19(25)28-2)30(26,27)22-11-13-5-7-14(21)8-6-13/h3,5-8,22H,1,4,9-12H2,2H3
• InChIKey: VMLGWVISZSYNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6527696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2604249
• LogD (pH = 7.4): 3.0971677
• Log P: 3.263121
• Molar Refractivity: 116.0006 cm^3
• Polarizability: 45.27691 Å^3
• Polar Surface Area: 92.78 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: 2.94
• LOG S: -4.91
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6