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

• ChemBase ID: 113613
• Molecular Formular: C19H15N3OS
• Molecular Mass: 333.4069
• Monoisotopic Mass: 333.09358312
• SMILES: n1(c2c(c(c1)c1ccccc1)c(ncn2)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cc(c2c1ncnc2S)c1ccccc1
• InChI: InChI=1S/C19H15N3OS/c1-23-16-10-6-5-9-15(16)22-11-14(13-7-3-2-4-8-13)17-18(22)20-12-21-19(17)24/h2-12H,1H3,(H,20,21,24)
• InChIKey: QBDZGLOGVAKLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440726
• PubChem SID: 162098575
• PubChem CID: 2049446

CALCULATED PROPERTIES

• Acid pKa: 8.117148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.168482
• LogD (pH = 7.4): 4.0958257
• Log P: 4.1697
• Molar Refractivity: 108.6777 cm^3
• Polarizability: 39.99257 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.958

Product Information

• Purity: 95+%