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

• ChemBase ID: 231416
• Molecular Formular: C13H15ClN2O3S
• Molecular Mass: 314.7878
• Monoisotopic Mass: 314.04919103
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CCCCl
• Canonical SMILES: ClCCCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)OCC
• InChI: InChI=1S/C13H15ClN2O3S/c1-3-19-13(18)10-7(2)9-11(17)15-8(5-4-6-14)16-12(9)20-10/h3-6H2,1-2H3,(H,15,16,17)
• InChIKey: DZHGZWJIYVZLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-chloropropyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 2-(3-chloropropyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: 2-(3-Chloro-propyl)-5-methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03968042
• PubChem SID: 164287326
• PubChem CID: 3788228

CALCULATED PROPERTIES

• Log P: 2.789042
• Molar Refractivity: 79.4624 cm^3
• Polarizability: 29.210646 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.475419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7889407
• LogD (pH = 7.4): 2.7858381

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%