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

• ChemBase ID: 251018
• Molecular Formular: C15H18N2OS2
• Molecular Mass: 306.44622
• Monoisotopic Mass: 306.08605521
• SMILES: c12c(nc(n(c1=O)C1CCCCC1)S)scc2C1CC1
• Canonical SMILES: Sc1nc2scc(c2c(=O)n1C1CCCCC1)C1CC1
• InChI: InChI=1S/C15H18N2OS2/c18-14-12-11(9-6-7-9)8-20-13(12)16-15(19)17(14)10-4-2-1-3-5-10/h8-10H,1-7H2,(H,16,19)
• InChIKey: BOZNRTRAQAXTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-5-cyclopropyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-cyclohexyl-5-cyclopropyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-cyclohexyl-5-cyclopropyl-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06674581
• PubChem SID: 164306928
• PubChem CID: 4841344

CALCULATED PROPERTIES

• Acid pKa: 6.4457674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4700923
• LogD (pH = 7.4): 3.7294056
• Log P: 4.5110197
• Molar Refractivity: 85.2234 cm^3
• Polarizability: 31.796375 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.115

Product Information

• Purity: 95%