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

• ChemBase ID: 233506
• Molecular Formular: C17H16N2OS2
• Molecular Mass: 328.45174
• Monoisotopic Mass: 328.07040514
• SMILES: c12c(nc(n(c1=O)CCc1ccccc1)S)sc1c2CCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3
• InChI: InChI=1S/C17H16N2OS2/c20-16-14-12-7-4-8-13(12)22-15(14)18-17(21)19(16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,21)
• InChIKey: VULGALACVZUJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01953631
• PubChem SID: 164289416
• PubChem CID: 713554

CALCULATED PROPERTIES

• Acid pKa: 6.484755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.045258
• LogD (pH = 7.4): 4.321423
• Log P: 5.083725
• Molar Refractivity: 94.0075 cm^3
• Polarizability: 34.6566 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.251

Product Information

• Purity: 95%