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

• ChemBase ID: 866131
• Molecular Formular: C19H23FN2O4S2
• Molecular Mass: 426.5253232
• Monoisotopic Mass: 426.10832745
• SMILES: c1(S(=O)(=O)NC(C)C)c(c2c(s1)CN(Cc1c(F)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)C)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN2O4S2/c1-12(2)21-28(24,25)19-17(18(23)26-3)14-8-9-22(11-16(14)27-19)10-13-6-4-5-7-15(13)20/h4-7,12,21H,8-11H2,1-3H3
• InChIKey: JVNYPLFZGLWXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2-fluorophenyl)methyl]-2-[(propan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(2-fluorophenyl)methyl]-2-(isopropylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(2-fluorobenzyl)-2-[(isopropylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.705428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2825506
• LogD (pH = 7.4): 3.3520024
• Log P: 3.5071502
• Molar Refractivity: 107.0364 cm^3
• Polarizability: 41.68274 Å^3
• Polar Surface Area: 75.71 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: 3.66
• LOG S: -3.41
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4