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

• ChemBase ID: 250071
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H20N2O5S/c1-5-26-19(23)16-10(2)15-17(22)20-14(21-18(15)27-16)9-11-6-7-12(24-3)13(8-11)25-4/h6-8H,5,9H2,1-4H3,(H,20,21,22)
• InChIKey: IOSIAHQUXVYMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262620
• PubChem SID: 164305981
• PubChem CID: 2106368

CALCULATED PROPERTIES

• Acid pKa: 9.396565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2449434
• LogD (pH = 7.4): 3.2411745
• Log P: 3.2450213
• Molar Refractivity: 102.9031 cm^3
• Polarizability: 38.262592 Å^3
• Polar Surface Area: 86.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.908

Product Information

• Purity: 95%