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

• ChemBase ID: 320566
• Molecular Formular: C22H25FN2O5S2
• Molecular Mass: 480.5727032
• Monoisotopic Mass: 480.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)/C(=C/C)/C)CC2)C(=O)OC)S(=O)(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1cccc(c1)F)C(=O)/C(=C/C)/C
• InChI: InChI=1S/C22H25FN2O5S2/c1-4-14(2)20(26)25-11-9-17-18(13-25)31-22(19(17)21(27)30-3)32(28,29)24-10-8-15-6-5-7-16(23)12-15/h4-7,12,24H,8-11,13H2,1-3H3/b14-4+
• InChIKey: RQBSTLJIFONPDU-LNKIKWGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6660132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.785185
• LogD (pH = 7.4): 3.6257672
• Log P: 3.7878013
• Molar Refractivity: 121.5735 cm^3
• Polarizability: 46.75579 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: 3.51
• LOG S: -6.28
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6