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

• ChemBase ID: 842452
• Molecular Formular: C21H27FN2O4S3
• Molecular Mass: 486.6434832
• Monoisotopic Mass: 486.11169857
• SMILES: c1(c(c2c(s1)CN(CC2)CCCSC)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: CSCCCN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCc1ccccc1F
• InChI: InChI=1S/C21H27FN2O4S3/c1-28-20(25)19-16-9-12-24(11-5-13-29-2)14-18(16)30-21(19)31(26,27)23-10-8-15-6-3-4-7-17(15)22/h3-4,6-7,23H,5,8-14H2,1-2H3
• InChIKey: ZZGXYGACRAYPMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 124.4613 cm^3
• Polarizability: 48.40776 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 7.760577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9325068
• LogD (pH = 7.4): 3.8119888
• Log P: 3.816981

供应商提供(Chembridge)

• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 4.64
• LOG S: -5.17