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

• ChemBase ID: 860713
• Molecular Formular: C21H23FN2O5S2
• Molecular Mass: 466.5461232
• Monoisotopic Mass: 466.10324207
• SMILES: c1(c(c2c(s1)CN(C(=O)CC1CC1)CC2)C(=O)OC)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)F)C(=O)CC1CC1
• InChI: InChI=1S/C21H23FN2O5S2/c1-29-20(26)19-16-7-8-24(18(25)10-13-5-6-13)12-17(16)30-21(19)31(27,28)23-11-14-3-2-4-15(22)9-14/h2-4,9,13,23H,5-8,10-12H2,1H3
• InChIKey: JRRIKKZGNYEDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-cyclopropylacetyl)-2-{[(3-fluorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-cyclopropylacetyl)-2-{[(3-fluorophenyl)methyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(cyclopropylacetyl)-2-{[(3-fluorobenzyl)amino]sulfonyl}-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): 2.926363
• LogD (pH = 7.4): 2.7631047
• Log P: 2.9290593
• Molar Refractivity: 114.1145 cm^3
• Polarizability: 44.468346 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: 2.57
• LOG S: -5.03
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6