4-chloro-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 236877
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: c12c(csc1ncnc2Cl)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C14H11ClN2S/c1-8-3-4-10(5-9(8)2)11-6-18-14-12(11)13(15)16-7-17-14/h3-7H,1-2H3
• InChIKey: YHGOZPYHUNWJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001383
• PubChem SID: 164292787
• PubChem CID: 711217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7915106
• LogD (pH = 7.4): 4.7915125
• Log P: 4.7915125
• Molar Refractivity: 77.0997 cm^3
• Polarizability: 30.48626 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.386

Product Information

• Purity: 95%