11-(4-ethoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 230285
• Molecular Formular: C17H16N2O2S2
• Molecular Mass: 344.45114
• Monoisotopic Mass: 344.06531976
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OCC)S)sc1c2CCC1
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C17H16N2O2S2/c1-2-21-11-8-6-10(7-9-11)19-16(20)14-12-4-3-5-13(12)23-15(14)18-17(19)22/h6-9H,2-5H2,1H3,(H,18,22)
• InChIKey: BAJIOBXCBNDAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(4-ethoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(4-ethoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 5-(4-Ethoxy-phenyl)-6-mercapto-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

Database IDs

• MDL Number: MFCD03480000
• PubChem SID: 164286195
• PubChem CID: 2356958

CALCULATED PROPERTIES

• Acid pKa: 5.9296985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8028765
• LogD (pH = 7.4): 3.938092
• Log P: 4.927686
• Molar Refractivity: 95.6293 cm^3
• Polarizability: 35.53102 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.08

Product Information

• Purity: 95%