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

• ChemBase ID: 232971
• Molecular Formular: C14H16N2OS2
• Molecular Mass: 292.41964
• Monoisotopic Mass: 292.07040514
• SMILES: c12c(nc(n(c1=O)C1CCCC1)S)sc1c2CCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCC3
• InChI: InChI=1S/C14H16N2OS2/c17-13-11-9-6-3-7-10(9)19-12(11)15-14(18)16(13)8-4-1-2-5-8/h8H,1-7H2,(H,15,18)
• InChIKey: ODFQUDWKTRJFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632061
• PubChem SID: 164288881
• PubChem CID: 2412382

CALCULATED PROPERTIES

• Acid pKa: 6.4416018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.383282
• LogD (pH = 7.4): 3.6410694
• Log P: 4.425293
• Molar Refractivity: 81.0531 cm^3
• Polarizability: 29.883432 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.626

Product Information

• Purity: 95%