N-(4-{[(4E)-8-ethoxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

• ChemBase ID: 187273
• Molecular Formular: C28H28N2O3S
• Molecular Mass: 472.59852
• Monoisotopic Mass: 472.18206377
• SMILES: c12c(/c(=N/c3ccc(NC(=O)C)cc3)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)NC(=O)C)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C28H28N2O3S/c1-6-32-26-16-21(20-7-13-24(34-5)14-8-20)15-25(27-17(2)33-18(3)28(26)27)30-23-11-9-22(10-12-23)29-19(4)31/h7-16H,6H2,1-5H3,(H,29,31)/b30-25+
• InChIKey: LVERWHAXHKLZIU-QCWLDUFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(4E)-8-ethoxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(4E)-8-ethoxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

Database IDs

• PubChem SID: 164243183
• PubChem CID: 1764508

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.243298
• LogD (pH = 7.4): 5.2433357
• Log P: 5.243336
• Molar Refractivity: 146.087 cm^3
• Polarizability: 52.885227 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 14.349883
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds