3-cyclopentyl-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 233095
• Molecular Formular: C13H16N2OS2
• Molecular Mass: 280.40894
• Monoisotopic Mass: 280.07040514
• SMILES: c12c(nc(n(c1=O)C1CCCC1)S)sc(c2C)C
• Canonical SMILES: Sc1nc2sc(c(c2c(=O)n1C1CCCC1)C)C
• InChI: InChI=1S/C13H16N2OS2/c1-7-8(2)18-11-10(7)12(16)15(13(17)14-11)9-5-3-4-6-9/h9H,3-6H2,1-2H3,(H,14,17)
• InChIKey: QOOVGMDLTORJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-cyclopentyl-5,6-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-cyclopentyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04635911
• PubChem SID: 164289005
• PubChem CID: 2452289

CALCULATED PROPERTIES

• Acid pKa: 6.4681406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4050293
• LogD (pH = 7.4): 3.6739078
• Log P: 4.44445
• Molar Refractivity: 78.3313 cm^3
• Polarizability: 28.767904 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.561

Product Information

• Purity: 95%