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

• ChemBase ID: 466826
• 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)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)CC1CC1
• InChI: InChI=1S/C21H23FN2O5S2/c1-29-20(26)19-16-8-9-24(18(25)10-13-2-3-13)12-17(16)30-21(19)31(27,28)23-11-14-4-6-15(22)7-5-14/h4-7,13,23H,2-3,8-12H2,1H3
• InChIKey: XQSGNMMBWBAPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6527696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9263632
• LogD (pH = 7.4): 2.763106
• Log P: 2.9290593
• Molar Refractivity: 114.1145 cm^3
• Polarizability: 44.46836 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: -5.02
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6