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

• ChemBase ID: 490240
• Molecular Formular: C22H25FN2O6S2
• Molecular Mass: 496.5721032
• Monoisotopic Mass: 496.11380675
• SMILES: c1(c(c2c(s1)CN(C(=O)C(=O)CC(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1F)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C22H25FN2O6S2/c1-13(2)10-17(26)20(27)25-9-8-15-18(12-25)32-22(19(15)21(28)31-3)33(29,30)24-11-14-6-4-5-7-16(14)23/h4-7,13,24H,8-12H2,1-3H3
• InChIKey: YZZMSJIWQGKWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.652427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6793067
• LogD (pH = 7.4): 3.5159495
• Log P: 3.682005
• Molar Refractivity: 121.2627 cm^3
• Polarizability: 47.1399 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.61
• LOG S: -5.21
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 6