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

• ChemBase ID: 289440
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: O=C(c1nc2ccsc2c(=O)[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C9H8N2O3S/c1-2-14-9(13)7-10-5-3-4-15-6(5)8(12)11-7/h3-4H,2H2,1H3,(H,10,11,12)
• InChIKey: MZMHHCYVZKHGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 319442-19-8
• MDL Number: MFCD21608026
• PubChem SID: 180674971
• PubChem CID: 22674431

CALCULATED PROPERTIES

• Acid pKa: 6.249297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3195858
• LogD (pH = 7.4): 0.6188398
• Log P: 1.3819513
• Molar Refractivity: 55.5924 cm^3
• Polarizability: 20.107824 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%