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

• ChemBase ID: 254663
• Molecular Formular: C16H14N2OS2
• Molecular Mass: 314.42516
• Monoisotopic Mass: 314.05475508
• SMILES: c12c(c(=O)[nH]c(n1)CSc1ccccc1)c1c(s2)CCC1
• Canonical SMILES: O=c1[nH]c(CSc2ccccc2)nc2c1c1CCCc1s2
• InChI: InChI=1S/C16H14N2OS2/c19-15-14-11-7-4-8-12(11)21-16(14)18-13(17-15)9-20-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,17,18,19)
• InChIKey: OSPSRHVCWYNISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 2-[(phenylthio)methyl]-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD07759551
• PubChem SID: 164310573
• PubChem CID: 28818857

CALCULATED PROPERTIES

• Acid pKa: 9.352605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8510349
• LogD (pH = 7.4): 3.8473353
• Log P: 3.8514614
• Molar Refractivity: 88.8803 cm^3
• Polarizability: 32.77745 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.264

Product Information

• Purity: 95%