(4E)-8-ethoxy-N-(4-methoxyphenyl)-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine

• ChemBase ID: 186614
• Molecular Formular: C24H23NO3S
• Molecular Mass: 405.50932
• Monoisotopic Mass: 405.1398646
• SMILES: c12c(/c(=N/c3ccc(cc3)OC)/cc(cc2OCC)c2sccc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)OC)/c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C24H23NO3S/c1-5-27-21-14-17(22-7-6-12-29-22)13-20(23-15(2)28-16(3)24(21)23)25-18-8-10-19(26-4)11-9-18/h6-14H,5H2,1-4H3/b25-20+
• InChIKey: HJKNFVLDBUGHTG-LKUDQCMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-8-ethoxy-N-(4-methoxyphenyl)-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine
• IUPAC Traditional name: (4E)-8-ethoxy-N-(4-methoxyphenyl)-1,3-dimethyl-6-(thiophen-2-yl)cyclohepta[c]furan-4-imine

Database IDs

• PubChem SID: 164242524
• PubChem CID: 1801722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1325283
• LogD (pH = 7.4): 5.132618
• Log P: 5.132619
• Molar Refractivity: 121.8182 cm^3
• Polarizability: 44.287033 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds