methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 389547
• Molecular Formular: C21H27FN2O4S3
• Molecular Mass: 486.6434832
• Monoisotopic Mass: 486.11169857
• SMILES: c1(c(c2c(s1)CN(CC2)C(CSC)C)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: CSCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O4S3/c1-14(13-29-3)24-11-9-16-18(12-24)30-21(19(16)20(25)28-2)31(26,27)23-10-8-15-6-4-5-7-17(15)22/h4-7,14,23H,8-13H2,1-3H3
• InChIKey: SDVXDZMBACYORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-({[2-(2-fluorophenyl)ethyl]amino}sulfonyl)-6-[1-methyl-2-(methylthio)ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7298336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.373809
• LogD (pH = 7.4): 4.0484004
• Log P: 4.0848026
• Molar Refractivity: 124.1687 cm^3
• Polarizability: 48.408234 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.64
• LOG S: -4.92
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7