methyl 3-(5-{3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-1-yl}furan-2-yl)thiophene-2-carboxylate

• ChemBase ID: 96374
• Molecular Formular: C20H13F3O4S
• Molecular Mass: 406.3750296
• Monoisotopic Mass: 406.04866456
• SMILES: o1c(ccc1/C=C/C(=O)c1ccc(cc1)C(F)(F)F)c1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1c1ccc(o1)/C=C/C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H13F3O4S/c1-26-19(25)18-15(10-11-28-18)17-9-7-14(27-17)6-8-16(24)12-2-4-13(5-3-12)20(21,22)23/h2-11H,1H3
• InChIKey: KSSGORQFWDHEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-{3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-1-yl}furan-2-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(5-{3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-1-yl}furan-2-yl)thiophene-2-carboxylate
• Synonyms: methyl 3-(5-{3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl}-2-furyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00663312
• PubChem SID: 162083023
• PubChem CID: 5709448

CALCULATED PROPERTIES

• Acid pKa: 14.959836
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.312005
• LogD (pH = 7.4): 5.312005
• Log P: 5.312005
• Molar Refractivity: 99.1705 cm^3
• Polarizability: 37.33404 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false