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

• ChemBase ID: 234070
• Molecular Formular: C12H16N2O2S2
• Molecular Mass: 284.39764
• Monoisotopic Mass: 284.06531976
• SMILES: c12c(nc(n(c1=O)CCOC)S)sc(c2CC)C
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)c(CC)c(s2)C
• InChI: InChI=1S/C12H16N2O2S2/c1-4-8-7(2)18-10-9(8)11(15)14(5-6-16-3)12(17)13-10/h4-6H2,1-3H3,(H,13,17)
• InChIKey: DKAZKBLWOXJSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263757
• PubChem SID: 164289980
• PubChem CID: 4829994

CALCULATED PROPERTIES

• Acid pKa: 6.4395475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4443412
• LogD (pH = 7.4): 2.701511
• Log P: 3.4873412
• Molar Refractivity: 77.5626 cm^3
• Polarizability: 28.377188 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.705

Product Information

• Purity: 95%