methyl 6-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 772194
• Molecular Formular: C23H25FN2O5S2
• Molecular Mass: 492.5834032
• Monoisotopic Mass: 492.11889213
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)/C=C/c1c(F)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C23H25FN2O5S2/c1-31-22(28)21-17-11-14-25(20(27)10-9-16-7-3-4-8-18(16)24)15-19(17)32-23(21)33(29,30)26-12-5-2-6-13-26/h3-4,7-10H,2,5-6,11-15H2,1H3/b10-9+
• InChIKey: MHMIXTRZXAAKTQ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-2-(1-piperidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6696622
• LogD (pH = 7.4): 3.6696627
• Log P: 3.6696627
• Molar Refractivity: 124.9825 cm^3
• Polarizability: 47.94316 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.99
• LOG S: -5.27
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4