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

• ChemBase ID: 658949
• Molecular Formular: C21H21ClN2O5S2
• Molecular Mass: 480.98484
• Monoisotopic Mass: 480.05804146
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)Cl)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H21ClN2O5S2/c1-29-20(26)18-16-10-11-24(19(25)13-4-2-3-5-13)12-17(16)30-21(18)31(27,28)23-15-8-6-14(22)7-9-15/h4,6-9,23H,2-3,5,10-12H2,1H3
• InChIKey: QDCDVGBHZMQMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6840625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6873963
• LogD (pH = 7.4): 2.99128
• Log P: 3.874811
• Molar Refractivity: 119.3707 cm^3
• Polarizability: 46.383385 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: 3.76
• LOG S: -5.67
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4