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

• ChemBase ID: 499498
• Molecular Formular: C20H23FN2O5S2
• Molecular Mass: 454.5354232
• Monoisotopic Mass: 454.10324207
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC)CC2)C(=O)OC)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O5S2/c1-3-5-17(24)23-9-8-15-16(12-23)29-20(18(15)19(25)28-2)30(26,27)22-11-13-6-4-7-14(21)10-13/h4,6-7,10,22H,3,5,8-9,11-12H2,1-2H3
• InChIKey: IYXHCWITQPFOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-butanoyl-2-{[(3-fluorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-butanoyl-2-{[(3-fluorophenyl)methyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-butyryl-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): 3.10307
• LogD (pH = 7.4): 2.9398115
• Log P: 3.105766
• Molar Refractivity: 111.3681 cm^3
• Polarizability: 43.352173 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: 2.65
• LOG S: -4.73
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4