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

• ChemBase ID: 261869
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: c12c(c(=O)[nH]c(n1)N1CCOCC1)c(c(s2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)N1CCOCC1
• InChI: InChI=1S/C14H17N3O4S/c1-3-21-13(19)10-8(2)9-11(18)15-14(16-12(9)22-10)17-4-6-20-7-5-17/h3-7H2,1-2H3,(H,15,16,18)
• InChIKey: QDHKHIWZFWSHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07759637
• PubChem SID: 164317779
• PubChem CID: 45791921

CALCULATED PROPERTIES

• Acid pKa: 10.722507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7674124
• LogD (pH = 7.4): 1.7705448
• Log P: 1.7707303
• Molar Refractivity: 83.1974 cm^3
• Polarizability: 30.338953 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298°C
• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%