ethyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 232922
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)C
• InChI: InChI=1S/C11H11ClN2O2S/c1-4-16-11(15)8-5(2)7-9(12)13-6(3)14-10(7)17-8/h4H2,1-3H3
• InChIKey: YYCUXTBJUMPPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD00520812
• PubChem SID: 164288832
• PubChem CID: 2304084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7041554
• LogD (pH = 7.4): 3.7041686
• Log P: 3.7041686
• Molar Refractivity: 68.1047 cm^3
• Polarizability: 25.893522 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.134

Product Information

• Purity: 95%