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

• ChemBase ID: 536743
• Molecular Formular: C22H24N2O5S2
• Molecular Mass: 460.56636
• Monoisotopic Mass: 460.11266388
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H24N2O5S2/c1-14-7-3-6-10-17(14)23-31(27,28)22-19(21(26)29-2)16-11-12-24(13-18(16)30-22)20(25)15-8-4-5-9-15/h3,6-8,10,23H,4-5,9,11-13H2,1-2H3
• InChIKey: PJXMMAADAZLQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7077336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6043806
• LogD (pH = 7.4): 2.9036946
• Log P: 3.7841876
• Molar Refractivity: 119.6071 cm^3
• Polarizability: 46.22686 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: 2.97
• LOG S: -5.26
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4