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

• ChemBase ID: 504344
• Molecular Formular: C23H25FN2O5S2
• Molecular Mass: 492.5834032
• Monoisotopic Mass: 492.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC)S(=O)(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1cccc(c1)F)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H25FN2O5S2/c1-31-22(28)20-18-10-12-26(21(27)16-6-2-3-7-16)14-19(18)32-23(20)33(29,30)25-11-9-15-5-4-8-17(24)13-15/h4-6,8,13,25H,2-3,7,9-12,14H2,1H3
• InChIKey: RGYOWABUPZXJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6660132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7660277
• LogD (pH = 7.4): 3.60661
• Log P: 3.768644
• Molar Refractivity: 124.3723 cm^3
• Polarizability: 47.87208 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: 3.61
• LOG S: -6.47
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6