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

• ChemBase ID: 234035
• Molecular Formular: C12H14N2OS2
• Molecular Mass: 266.38236
• Monoisotopic Mass: 266.05475508
• SMILES: c12c(nc(n(c1=O)C(C)C)S)sc1c2CCC1
• Canonical SMILES: CC(n1c(S)nc2c(c1=O)c1CCCc1s2)C
• InChI: InChI=1S/C12H14N2OS2/c1-6(2)14-11(15)9-7-4-3-5-8(7)17-10(9)13-12(14)16/h6H,3-5H2,1-2H3,(H,13,16)
• InChIKey: SQKCWOYVFPEPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263754
• PubChem SID: 164289945
• PubChem CID: 3755391

CALCULATED PROPERTIES

• Acid pKa: 6.416532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7994056
• LogD (pH = 7.4): 3.0470622
• Log P: 3.8439739
• Molar Refractivity: 73.8073 cm^3
• Polarizability: 26.93389 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.992

Product Information

• Purity: 95%