7-(4-ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 113615
• Molecular Formular: C20H17N3OS
• Molecular Mass: 347.43348
• Monoisotopic Mass: 347.10923318
• SMILES: c12c(c(cn1c1ccc(cc1)OCC)c1ccccc1)c(ncn2)S
• Canonical SMILES: CCOc1ccc(cc1)n1cc(c2c1ncnc2S)c1ccccc1
• InChI: InChI=1S/C20H17N3OS/c1-2-24-16-10-8-15(9-11-16)23-12-17(14-6-4-3-5-7-14)18-19(23)21-13-22-20(18)25/h3-13H,2H2,1H3,(H,21,22,25)
• InChIKey: FQZZLEWNNKENOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine-4-thiol
• Synonyms: 7-(4-Ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD04440728
• PubChem SID: 162099017
• PubChem CID: 2049450

CALCULATED PROPERTIES

• Acid pKa: 7.974828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5105853
• LogD (pH = 7.4): 4.4129357
• Log P: 4.5122
• Molar Refractivity: 113.4263 cm^3
• Polarizability: 41.8318 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.301

Product Information

• Purity: 95+%