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

• ChemBase ID: 231750
• Molecular Formular: C18H18N2OS2
• Molecular Mass: 342.47832
• Monoisotopic Mass: 342.08605521
• SMILES: c12c(nc(n(c1=O)C1CCCCC1)S)scc2c1ccccc1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H18N2OS2/c21-17-15-14(12-7-3-1-4-8-12)11-23-16(15)19-18(22)20(17)13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,19,22)
• InChIKey: NGKCASJUMUKMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-5-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-cyclohexyl-5-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Cyclohexyl-2-mercapto-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD06660486
• PubChem SID: 164287660
• PubChem CID: 5000001

CALCULATED PROPERTIES

• Acid pKa: 6.5436006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.342659
• LogD (pH = 7.4): 4.645326
• Log P: 5.3769617
• Molar Refractivity: 97.971 cm^3
• Polarizability: 38.01541 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.06

Product Information

• Purity: 95%