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

• ChemBase ID: 448234
• Molecular Formular: C21H25FN2O5S2
• Molecular Mass: 468.5620032
• Monoisotopic Mass: 468.11889213
• SMILES: c1(c(c2c(s1)CN(Cc1c(F)cccc1)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O5S2/c1-28-20(25)19-16-8-9-24(12-14-5-2-3-7-17(14)22)13-18(16)30-21(19)31(26,27)23-11-15-6-4-10-29-15/h2-3,5,7,15,23H,4,6,8-13H2,1H3
• InChIKey: HFTQAHFXABXICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7057743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9277122
• LogD (pH = 7.4): 2.9973042
• Log P: 3.1523564
• Molar Refractivity: 116.1237 cm^3
• Polarizability: 45.364918 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.45
• LOG S: -3.7
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6