ethyl 4-amino-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 252639
• Molecular Formular: C13H15N3O4S
• Molecular Mass: 309.3409
• Monoisotopic Mass: 309.07832698
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2N)CC(=O)OC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(N)nc(n2)CC(=O)OC
• InChI: InChI=1S/C13H15N3O4S/c1-4-20-13(18)10-6(2)9-11(14)15-7(5-8(17)19-3)16-12(9)21-10/h4-5H2,1-3H3,(H2,14,15,16)
• InChIKey: BPVUZMGILDCEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 4-amino-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD08444453
• PubChem SID: 164308549
• PubChem CID: 16227349

CALCULATED PROPERTIES

• Acid pKa: 19.275396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6084473
• LogD (pH = 7.4): 2.6105583
• Log P: 2.6105852
• Molar Refractivity: 78.3657 cm^3
• Polarizability: 29.6411 Å^3
• Polar Surface Area: 104.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%