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

• ChemBase ID: 231655
• Molecular Formular: C11H14N2O2S2
• Molecular Mass: 270.37106
• Monoisotopic Mass: 270.0496697
• SMILES: c12c(nc(n(c1=O)CCOC)S)sc(c2C)C
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C11H14N2O2S2/c1-6-7(2)17-9-8(6)10(14)13(4-5-15-3)11(16)12-9/h4-5H2,1-3H3,(H,12,16)
• InChIKey: PIOFDWSEMKVXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03978462
• PubChem SID: 164287565
• PubChem CID: 2431989

CALCULATED PROPERTIES

• Acid pKa: 6.404936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9964848
• LogD (pH = 7.4): 2.239737
• Log P: 3.0427725
• Molar Refractivity: 72.9616 cm^3
• Polarizability: 26.547832 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.176

Product Information

• Purity: 95%