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

• ChemBase ID: 584673
• Molecular Formular: C22H25ClN2O5S2
• Molecular Mass: 497.0273
• Monoisotopic Mass: 496.08934159
• SMILES: c1(c(c2c(s1)CN(C(=O)C1CCCC1)CC2)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)C(=O)C1CCCC1
• InChI: InChI=1S/C22H25ClN2O5S2/c1-30-21(27)19-17-9-10-25(20(26)15-6-2-3-7-15)13-18(17)31-22(19)32(28,29)24-12-14-5-4-8-16(23)11-14/h4-5,8,11,15,24H,2-3,6-7,9-10,12-13H2,1H3
• InChIKey: CJTQELIRKCMJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-cyclopentanecarbonyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-cyclopentanecarbonyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(3-chlorobenzyl)amino]sulfonyl}-6-(cyclopentylcarbonyl)-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): 4.0882416
• LogD (pH = 7.4): 3.924984
• Log P: 4.090938
• Molar Refractivity: 123.3298 cm^3
• Polarizability: 48.470486 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: 3.64
• LOG S: -5.59
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5