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

• ChemBase ID: 392495
• Molecular Formular: C23H26N2O5S2
• Molecular Mass: 474.59294
• Monoisotopic Mass: 474.12831394
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)C1CC=CCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H26N2O5S2/c1-15-8-6-7-11-18(15)24-32(28,29)23-20(22(27)30-2)17-12-13-25(14-19(17)31-23)21(26)16-9-4-3-5-10-16/h3-4,6-8,11,16,24H,5,9-10,12-14H2,1-2H3
• InChIKey: FFDXYNXKDXVZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.707735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.836641
• LogD (pH = 7.4): 3.1359544
• Log P: 4.016447
• Molar Refractivity: 124.4488 cm^3
• Polarizability: 48.059288 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: 2.83
• LOG S: -4.72
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4