N-[(4E)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-ylidene]-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 195173
• Molecular Formular: C24H21NO4S
• Molecular Mass: 419.49284
• Monoisotopic Mass: 419.11912916
• SMILES: c12c(/c(=N/c3cc4c(OCO4)cc3)/cc(cc2OCC)c2sccc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc3c(c2)OCO3)/c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C24H21NO4S/c1-4-26-21-11-16(22-6-5-9-30-22)10-18(23-14(2)29-15(3)24(21)23)25-17-7-8-19-20(12-17)28-13-27-19/h5-12H,4,13H2,1-3H3/b25-18+
• InChIKey: XYOKQNWSZWZQLU-XIEYBQDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4E)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-ylidene]-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-[(4E)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)cyclohepta[c]furan-4-ylidene]-2H-1,3-benzodioxol-5-amine

Database IDs

• PubChem SID: 164251083
• PubChem CID: 1277145

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.913494
• LogD (pH = 7.4): 4.913523
• Log P: 4.9135237
• Molar Refractivity: 121.1219 cm^3
• Polarizability: 44.241497 Å^3
• Polar Surface Area: 53.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds