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

• ChemBase ID: 550699
• Molecular Formular: C20H23FN2O5S2
• Molecular Mass: 454.5354232
• Monoisotopic Mass: 454.10324207
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)F)C(=O)C(C)C
• InChI: InChI=1S/C20H23FN2O5S2/c1-12(2)18(24)23-8-7-15-16(11-23)29-20(17(15)19(25)28-3)30(26,27)22-10-13-5-4-6-14(21)9-13/h4-6,9,12,22H,7-8,10-11H2,1-3H3
• InChIKey: GHPPOPMWCBRCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6527643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2014875
• LogD (pH = 7.4): 3.038229
• Log P: 3.2041838
• Molar Refractivity: 111.3416 cm^3
• Polarizability: 43.352173 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -4.49
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4