11-(3-methoxypropyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 231951
• Molecular Formular: C13H16N2O2S2
• Molecular Mass: 296.40834
• Monoisotopic Mass: 296.06531976
• SMILES: c12c(nc(n(c1=O)CCCOC)S)sc1c2CCC1
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C13H16N2O2S2/c1-17-7-3-6-15-12(16)10-8-4-2-5-9(8)19-11(10)14-13(15)18/h2-7H2,1H3,(H,14,18)
• InChIKey: FVNNOJLXYSLYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03986062
• PubChem SID: 164287861
• PubChem CID: 2478610

CALCULATED PROPERTIES

• Acid pKa: 6.423103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0394936
• LogD (pH = 7.4): 2.289833
• Log P: 3.083575
• Molar Refractivity: 80.5488 cm^3
• Polarizability: 29.493279 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.433

Product Information

• Purity: 95%