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

• ChemBase ID: 476074
• Molecular Formular: C21H27FN2O4S2
• Molecular Mass: 454.5784832
• Monoisotopic Mass: 454.13962757
• SMILES: c1(c(c2c(s1)CN(CC2)C(CC)C)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: CCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O4S2/c1-4-14(2)24-12-10-16-18(13-24)29-21(19(16)20(25)28-3)30(26,27)23-11-9-15-7-5-6-8-17(15)22/h5-8,14,23H,4,9-13H2,1-3H3
• InChIKey: GBPGBPDVTRAZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.754078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2953906
• LogD (pH = 7.4): 4.109843
• Log P: 4.125557
• Molar Refractivity: 116.3154 cm^3
• Polarizability: 45.342743 Å^3
• Polar Surface Area: 75.71 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: 4.71
• LOG S: -4.44
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6