methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(4-methylpentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 781634
• Molecular Formular: C22H27FN2O5S2
• Molecular Mass: 482.5885832
• Monoisotopic Mass: 482.13454219
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)C)F)c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)C)C(=O)CCC(C)C
• InChI: InChI=1S/C22H27FN2O5S2/c1-13(2)5-8-19(26)25-10-9-16-18(12-25)31-22(20(16)21(27)30-4)32(28,29)24-15-7-6-14(3)17(23)11-15/h6-7,11,13,24H,5,8-10,12H2,1-4H3
• InChIKey: VLHPTBRHCGVQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(4-methylpentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(4-methylpentanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(3-fluoro-4-methylphenyl)amino]sulfonyl}-6-(4-methylpentanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6648993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0905232
• LogD (pH = 7.4): 3.3983698
• Log P: 4.2842607
• Molar Refractivity: 120.7239 cm^3
• Polarizability: 46.92808 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: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -5.21
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5