4-chloro-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidine

• ChemBase ID: 232942
• Molecular Formular: C15H13ClN2O2S
• Molecular Mass: 320.79392
• Monoisotopic Mass: 320.03862635
• SMILES: c12c(nc(nc1Cl)C)scc2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1csc2c1c(Cl)nc(n2)C
• InChI: InChI=1S/C15H13ClN2O2S/c1-8-17-14(16)13-10(7-21-15(13)18-8)9-4-5-11(19-2)12(6-9)20-3/h4-7H,1-3H3
• InChIKey: ROZKFGBUYNZHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06368745
• PubChem SID: 164288852
• PubChem CID: 2446551

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8902817
• LogD (pH = 7.4): 3.8902977
• Log P: 3.8902977
• Molar Refractivity: 84.5681 cm^3
• Polarizability: 33.749207 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.676

Product Information

• Purity: 95%