1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-4H-cyclohepta[c]furan-8-yl thiophene-2-carboxylate

• ChemBase ID: 216167
• Molecular Formular: C23H18O4S2
• Molecular Mass: 422.51662
• Monoisotopic Mass: 422.06465106
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1sccc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1cccs1)c(oc2C)C
• InChI: InChI=1S/C23H18O4S2/c1-13-21-18(24)11-16(15-6-8-17(28-3)9-7-15)12-19(22(21)14(2)26-13)27-23(25)20-5-4-10-29-20/h4-12H,1-3H3
• InChIKey: SAOLSNONRIZKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-4H-cyclohepta[c]furan-8-yl thiophene-2-carboxylate
• IUPAC Traditional name: 1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-8-oxocyclohepta[c]furan-4-yl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164272077
• PubChem CID: 16406609

CALCULATED PROPERTIES

• Acid pKa: 15.295806
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2521143
• LogD (pH = 7.4): 5.2521143
• Log P: 5.2521143
• Molar Refractivity: 119.6905 cm^3
• Polarizability: 44.243008 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds