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

• ChemBase ID: 123754
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C9H8N2O3S/c1-14-7(12)4-11-5-10-6-2-3-15-8(6)9(11)13/h2-3,5H,4H2,1H3
• InChIKey: YEFDVYILYCUXMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetate
• IUPAC Traditional name: methyl 2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetate
• Synonyms: methyl 2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetate

Database IDs

• PubChem SID: 162218107
• PubChem CID: 9171211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48512506
• LogD (pH = 7.4): 0.48517594
• Log P: 0.4851766
• Molar Refractivity: 55.5397 cm^3
• Polarizability: 20.107363 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true