methyl 3-{5-[3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl]furan-2-yl}thiophene-2-carboxylate

• ChemBase ID: 86002
• Molecular Formular: C19H13ClO4S
• Molecular Mass: 372.82212
• Monoisotopic Mass: 372.02230758
• SMILES: o1c(ccc1/C=C/C(=O)c1ccc(cc1)Cl)c1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1c1ccc(o1)/C=C/C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H13ClO4S/c1-23-19(22)18-15(10-11-25-18)17-9-7-14(24-17)6-8-16(21)12-2-4-13(20)5-3-12/h2-11H,1H3
• InChIKey: KDOVFJRQMXHDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00663314
• PubChem SID: 162073118
• PubChem CID: 5712412

CALCULATED PROPERTIES

• Acid pKa: 14.956432
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0382013
• LogD (pH = 7.4): 5.0382013
• Log P: 5.0382013
• Molar Refractivity: 98.0016 cm^3
• Polarizability: 38.13441 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false