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

• ChemBase ID: 491899
• Molecular Formular: C22H27FN2O5S2
• Molecular Mass: 482.5885832
• Monoisotopic Mass: 482.13454219
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)(C)C)CC2)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)C(=O)C(C)(C)C
• InChI: InChI=1S/C22H27FN2O5S2/c1-22(2,3)21(27)25-12-10-15-17(13-25)31-20(18(15)19(26)30-4)32(28,29)24-11-9-14-7-5-6-8-16(14)23/h5-8,24H,9-13H2,1-4H3
• InChIKey: DDNPTYCGXOLTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6660185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0462437
• LogD (pH = 7.4): 3.8868268
• Log P: 4.048859
• Molar Refractivity: 120.5976 cm^3
• Polarizability: 47.00498 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: 6
• H Donor: 1
• Log P: 3.16
• LOG S: -4.89
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6