3-cyclohexyl-6-ethyl-5-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 235689
• Molecular Formular: C15H20N2OS2
• Molecular Mass: 308.4621
• Monoisotopic Mass: 308.10170527
• SMILES: c12c(nc(n(c1=O)C1CCCCC1)S)sc(c2C)CC
• Canonical SMILES: CCc1sc2c(c1C)c(=O)n(c(n2)S)C1CCCCC1
• InChI: InChI=1S/C15H20N2OS2/c1-3-11-9(2)12-13(20-11)16-15(19)17(14(12)18)10-7-5-4-6-8-10/h10H,3-8H2,1-2H3,(H,16,19)
• InChIKey: OMYONDCRILBWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-6-ethyl-5-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-cyclohexyl-6-ethyl-5-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-cyclohexyl-6-ethyl-2-mercapto-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06341991
• PubChem SID: 164291599
• PubChem CID: 2079398

CALCULATED PROPERTIES

• Acid pKa: 6.529054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.299011
• LogD (pH = 7.4): 4.5948453
• Log P: 5.333587
• Molar Refractivity: 87.4563 cm^3
• Polarizability: 32.43922 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.649

Product Information

• Purity: 95%