ethyl 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetate

• ChemBase ID: 232298
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: c12c(c(=O)[nH]c(n1)CC(=O)OCC)c(c(s2)C)C
• Canonical SMILES: CCOC(=O)Cc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C12H14N2O3S/c1-4-17-9(15)5-8-13-11(16)10-6(2)7(3)18-12(10)14-8/h4-5H2,1-3H3,(H,13,14,16)
• InChIKey: CJVDOLYFRBLIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}acetate
• Synonyms: (5,6-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-yl)-acetic acid ethyl ester

Database IDs

• CAS Number: 105219-73-6
• MDL Number: MFCD04621455
• PubChem SID: 164288208
• PubChem CID: 2393462

CALCULATED PROPERTIES

• Acid pKa: 9.37452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2739012
• LogD (pH = 7.4): 2.2700827
• Log P: 2.274091
• Molar Refractivity: 69.6149 cm^3
• Polarizability: 25.418797 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%