4-phenyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 230247
• Molecular Formular: C17H16N2OS2
• Molecular Mass: 328.45174
• Monoisotopic Mass: 328.07040514
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc1c2CCCCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCCC3
• InChI: InChI=1S/C17H16N2OS2/c20-16-14-12-9-5-2-6-10-13(12)22-15(14)18-17(21)19(16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,21)
• InChIKey: ZCPNPFBDYUPJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-phenyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-3-phenyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

Database IDs

• CAS Number: 59898-71-4
• MDL Number: MFCD02053070
• PubChem SID: 164286157
• PubChem CID: 705998

CALCULATED PROPERTIES

• Acid pKa: 6.009673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5113673
• LogD (pH = 7.4): 4.652555
• Log P: 5.6176867
• Molar Refractivity: 93.6195 cm^3
• Polarizability: 34.840546 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.673

Product Information

• Purity: 95%