ethyl 4-amino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 34803
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(c(c2c(s1)ncnc2N)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(N)ncn2
• InChI: InChI=1S/C10H11N3O2S/c1-3-15-10(14)7-5(2)6-8(11)12-4-13-9(6)16-7/h4H,3H2,1-2H3,(H2,11,12,13)
• InChIKey: HWZSSWNTLPLHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00584819
• PubChem SID: 160998110
• PubChem CID: 402994

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0521672
• LogD (pH = 7.4): 2.0647368
• Log P: 2.0648997
• Molar Refractivity: 62.6281 cm^3
• Polarizability: 23.291203 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false