4-chloro-2-ethylthieno[2,3-d]pyrimidine

• ChemBase ID: 243839
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: c12c(c(nc(n1)CC)Cl)ccs2
• Canonical SMILES: CCc1nc(Cl)c2c(n1)scc2
• InChI: InChI=1S/C8H7ClN2S/c1-2-6-10-7(9)5-3-4-12-8(5)11-6/h3-4H,2H2,1H3
• InChIKey: PKCDEKLEICRQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-ethylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-ethylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD16250488
• PubChem SID: 164299749
• PubChem CID: 12225260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2744684
• LogD (pH = 7.4): 3.2744815
• Log P: 3.2744815
• Molar Refractivity: 51.1324 cm^3
• Polarizability: 19.627932 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.645

Product Information

• Purity: 95%