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

• ChemBase ID: 118810
• Molecular Formular: C15H12N2OS2
• Molecular Mass: 300.39858
• Monoisotopic Mass: 300.03910501
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc1c2CCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1)CCC3
• InChI: InChI=1S/C15H12N2OS2/c18-14-12-10-7-4-8-11(10)20-13(12)16-15(19)17(14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,19)
• InChIKey: LLFBYHAEKFMVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 300557-77-1
• MDL Number: MFCD01018198; MFCD00698510
• PubChem SID: 162102982
• PubChem CID: 743434

CALCULATED PROPERTIES

• Acid pKa: 5.938148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6062627
• LogD (pH = 7.4): 3.741564
• Log P: 4.7285495
• Molar Refractivity: 84.4175 cm^3
• Polarizability: 31.162804 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.407
• Hydrophobicity(logP): 3.555

Product Information

• Purity: 95%; 95+%