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

• ChemBase ID: 232996
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)Cc1ncccc1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)Cc1ccccn1
• InChI: InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-9(2)12-14(20)18-11(19-15(12)23-13)8-10-6-4-5-7-17-10/h4-7H,3,8H2,1-2H3,(H,18,19,20)
• InChIKey: SGRDOOCPRYRCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04629865
• PubChem SID: 164288906
• PubChem CID: 2443820

CALCULATED PROPERTIES

• Acid pKa: 9.369793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7253284
• LogD (pH = 7.4): 2.7244072
• Log P: 2.7285419
• Molar Refractivity: 87.4478 cm^3
• Polarizability: 32.3103 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%