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

• ChemBase ID: 336950
• Molecular Formular: C24H28N2O5S2
• Molecular Mass: 488.61952
• Monoisotopic Mass: 488.14396401
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)C1CC=CCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)C1CCC=CC1
• InChI: InChI=1S/C24H28N2O5S2/c1-15-11-16(2)13-18(12-15)25-33(29,30)24-21(23(28)31-3)19-9-10-26(14-20(19)32-24)22(27)17-7-5-4-6-8-17/h4-5,11-13,17,25H,6-10,14H2,1-3H3
• InChIKey: WPCFXQNCNGDDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6940384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.345688
• LogD (pH = 7.4): 3.6476011
• Log P: 4.529868
• Molar Refractivity: 129.49 cm^3
• Polarizability: 49.817513 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: 3.89
• LOG S: -5.24
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4