3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromene-4-thione

• ChemBase ID: 182292
• Molecular Formular: C21H18O3S
• Molecular Mass: 350.43082
• Monoisotopic Mass: 350.09766544
• SMILES: c1(c(=S)c2c(oc1C)cc(c(c2)CC)OC)c1oc2c(c1)cccc2
• Canonical SMILES: CCc1cc2c(cc1OC)oc(c(c2=S)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C21H18O3S/c1-4-13-9-15-18(11-17(13)22-3)23-12(2)20(21(15)25)19-10-14-7-5-6-8-16(14)24-19/h5-11H,4H2,1-3H3
• InChIKey: APGQPHOQRGUMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromene-4-thione
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-2-methylchromene-4-thione

Database IDs

• PubChem SID: 164238202
• PubChem CID: 1803561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.308954
• LogD (pH = 7.4): 5.308954
• Log P: 5.308954
• Molar Refractivity: 104.3742 cm^3
• Polarizability: 41.04527 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds