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

• ChemBase ID: 234076
• Molecular Formular: C17H16N2OS2
• Molecular Mass: 328.45174
• Monoisotopic Mass: 328.07040514
• SMILES: c12c(nc(n(c1=O)C1CCCC1)S)scc2c1ccccc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1C1CCCC1)c1ccccc1
• InChI: InChI=1S/C17H16N2OS2/c20-16-14-13(11-6-2-1-3-7-11)10-22-15(14)18-17(21)19(16)12-8-4-5-9-12/h1-3,6-7,10,12H,4-5,8-9H2,(H,18,21)
• InChIKey: FZCKKUMGSCJGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05267644
• PubChem SID: 164289986
• PubChem CID: 2097907

CALCULATED PROPERTIES

• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.516774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8959694
• LogD (pH = 7.4): 4.186427
• Log P: 4.932393
• Molar Refractivity: 93.37 cm^3
• Polarizability: 36.172043 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.501

Product Information

• Purity: 95%