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

• ChemBase ID: 714882
• Molecular Formular: C22H27FN2O5S2
• Molecular Mass: 482.5885832
• Monoisotopic Mass: 482.13454219
• SMILES: c1(c(c2c(s1)CN(C(=O)CC(CC)C)CC2)C(=O)OC)S(=O)(=O)NCc1c(F)cccc1
• Canonical SMILES: CCC(CC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O5S2/c1-4-14(2)11-19(26)25-10-9-16-18(13-25)31-22(20(16)21(27)30-3)32(28,29)24-12-15-7-5-6-8-17(15)23/h5-8,14,24H,4,9-13H2,1-3H3
• InChIKey: XNGHNVSKWBKMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6524396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8346555
• LogD (pH = 7.4): 3.6713023
• Log P: 3.837354
• Molar Refractivity: 120.5177 cm^3
• Polarizability: 47.002884 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.58
• LOG S: -5.42
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6