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

• ChemBase ID: 234404
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: c1(c(c2c(s1)ncnc2Cl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)ncn2
• InChI: InChI=1S/C10H9ClN2O2S/c1-3-15-10(14)7-5(2)6-8(11)12-4-13-9(6)16-7/h4H,3H2,1-2H3
• InChIKey: FIIBPXMYXHXUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101667-98-5
• MDL Number: MFCD01097096
• PubChem SID: 164290314
• PubChem CID: 2103964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1235886
• LogD (pH = 7.4): 3.1235898
• Log P: 3.12359
• Molar Refractivity: 63.4803 cm^3
• Polarizability: 24.14208 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.635

Product Information

• Purity: 95%