ethyl 4-chlorothieno[3,2-d]pyrimidine-6-carboxylate

• ChemBase ID: 64625
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: c1nc(c2sc(cc2n1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cc2c(s1)c(Cl)ncn2
• InChI: InChI=1S/C9H7ClN2O2S/c1-2-14-9(13)6-3-5-7(15-6)8(10)12-4-11-5/h3-4H,2H2,1H3
• InChIKey: VHIFKIGWDFTRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 596794-87-5
• MDL Number: MFCD09701985
• PubChem SID: 162030364
• PubChem CID: 20746070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6285546
• LogD (pH = 7.4): 2.6285567
• Log P: 2.6285567
• Molar Refractivity: 58.1145 cm^3
• Polarizability: 23.0306 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%