ethyl 5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 123536
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: c12c(c(c(s1)C(=O)OCC)C)c(=O)[nH]cn2
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C10H10N2O3S/c1-3-15-10(14)7-5(2)6-8(13)11-4-12-9(6)16-7/h4H,3H2,1-2H3,(H,11,12,13)
• InChIKey: ZPNFLBDMBNUQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• PubChem SID: 162217889
• PubChem CID: 731240

CALCULATED PROPERTIES

• Acid pKa: 9.778102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6772809
• LogD (pH = 7.4): 1.6757207
• Log P: 1.6773255
• Molar Refractivity: 60.7643 cm^3
• Polarizability: 21.847233 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true