ethyl 5-(6-ethyl-7-methoxy-2-methyl-4-sulfanylidene-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase ID: 211357
• Molecular Formular: C20H20O5S
• Molecular Mass: 372.4348
• Monoisotopic Mass: 372.10314474
• SMILES: c1(c(=S)c2c(oc1C)cc(c(c2)CC)OC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=S)cc(c(c2)OC)CC
• InChI: InChI=1S/C20H20O5S/c1-5-12-9-13-17(10-16(12)22-4)24-11(3)18(19(13)26)14-7-8-15(25-14)20(21)23-6-2/h7-10H,5-6H2,1-4H3
• InChIKey: FFPCEGOKJWETQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(6-ethyl-7-methoxy-2-methyl-4-sulfanylidene-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-(6-ethyl-7-methoxy-2-methyl-4-sulfanylidenechromen-3-yl)furan-2-carboxylate

Database IDs

• PubChem SID: 164267267
• PubChem CID: 1403604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.570362
• LogD (pH = 7.4): 4.570362
• Log P: 4.570362
• Molar Refractivity: 104.6979 cm^3
• Polarizability: 39.7502 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds