ethyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 232923
• Molecular Formular: C11H10Cl2N2O2S
• Molecular Mass: 305.1803
• Monoisotopic Mass: 303.98400393
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CCl
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CCl
• InChI: InChI=1S/C11H10Cl2N2O2S/c1-3-17-11(16)8-5(2)7-9(13)14-6(4-12)15-10(7)18-8/h3-4H2,1-2H3
• InChIKey: HEOJTPYNBOSOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988746
• PubChem SID: 164288833
• PubChem CID: 2435347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.281349
• LogD (pH = 7.4): 4.281349
• Log P: 4.281349
• Molar Refractivity: 72.8579 cm^3
• Polarizability: 27.86375 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170°C
• Hydrophobicity(logP): 3.197

Product Information

• Purity: 95%