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

• ChemBase ID: 188776
• Molecular Formular: C24H23NO2S
• Molecular Mass: 389.50992
• Monoisotopic Mass: 389.14494998
• SMILES: c12c(/c(=N/c3ccc(cc3)C)/cc(cc2OCC)c2sccc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)C)/c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C24H23NO2S/c1-5-26-21-14-18(22-7-6-12-28-22)13-20(23-16(3)27-17(4)24(21)23)25-19-10-8-15(2)9-11-19/h6-14H,5H2,1-4H3/b25-20+
• InChIKey: OZLDFMMPECLRGD-LKUDQCMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244686
• PubChem CID: 1788999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8036404
• LogD (pH = 7.4): 5.803711
• Log P: 5.803712
• Molar Refractivity: 120.3962 cm^3
• Polarizability: 43.53978 Å^3
• Polar Surface Area: 34.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds