4-chloro-6-methyl-5-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 118896
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c12c(c(c(s1)C)c1ccccc1)c(ncn2)Cl
• Canonical SMILES: Cc1sc2c(c1c1ccccc1)c(Cl)ncn2
• InChI: InChI=1S/C13H9ClN2S/c1-8-10(9-5-3-2-4-6-9)11-12(14)15-7-16-13(11)17-8/h2-7H,1H3
• InChIKey: ZDKXQLKPTBRODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-5-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-5-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-6-methyl-5-phenylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06253955
• PubChem SID: 162099243
• PubChem CID: 4737833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.410529
• LogD (pH = 7.4): 4.41053
• Log P: 4.4105306
• Molar Refractivity: 72.0736 cm^3
• Polarizability: 28.71627 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.779

Product Information

• Purity: 95+%