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

• ChemBase ID: 232136
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c12c(c(=O)[nH]c(n1)CC(=O)OC)c(c(s2)C)C
• Canonical SMILES: COC(=O)Cc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C11H12N2O3S/c1-5-6(2)17-11-9(5)10(15)12-7(13-11)4-8(14)16-3/h4H2,1-3H3,(H,12,13,15)
• InChIKey: HAHGFZCGLMLOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetate
• IUPAC Traditional name: methyl 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 methyl ester

Database IDs

• CAS Number: 105219-75-8
• MDL Number: MFCD04621565
• PubChem SID: 164288046
• PubChem CID: 2393687

CALCULATED PROPERTIES

• Acid pKa: 9.374522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9171015
• LogD (pH = 7.4): 1.9132718
• Log P: 1.9172832
• Molar Refractivity: 64.8663 cm^3
• Polarizability: 23.596863 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%