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

• ChemBase ID: 692245
• Molecular Formular: C22H25ClN2O5S2
• Molecular Mass: 497.0273
• Monoisotopic Mass: 496.08934159
• SMILES: c1(c(c2c(s1)CN(C(=O)/C=C/C(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C22H25ClN2O5S2/c1-14(2)7-8-19(26)25-10-9-17-18(13-25)31-22(20(17)21(27)30-3)32(28,29)24-12-15-5-4-6-16(23)11-15/h4-8,11,14,24H,9-10,12-13H2,1-3H3/b8-7+
• InChIKey: HAYJUWSGIJMQPX-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.652756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2938232
• LogD (pH = 7.4): 4.130563
• Log P: 4.29652
• Molar Refractivity: 126.1994 cm^3
• Polarizability: 48.93445 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: 4.37
• LOG S: -6.78
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5