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

• ChemBase ID: 234370
• Molecular Formular: C11H14N2OS2
• Molecular Mass: 254.37166
• Monoisotopic Mass: 254.05475508
• SMILES: c12c(nc(n(c1=O)CC)S)sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)CC
• InChI: InChI=1S/C11H14N2OS2/c1-4-7-6(3)16-9-8(7)10(14)13(5-2)11(15)12-9/h4-5H2,1-3H3,(H,12,15)
• InChIKey: BDQLVNMCKJGWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270856
• PubChem SID: 164290280
• PubChem CID: 2103970

CALCULATED PROPERTIES

• Acid pKa: 6.444054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8491375
• LogD (pH = 7.4): 3.1079922
• Log P: 3.8911247
• Molar Refractivity: 71.2677 cm^3
• Polarizability: 25.817938 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.147

Product Information

• Purity: 95%