4-chloro-2,5-diphenylthieno[2,3-d]pyrimidine

• ChemBase ID: 246509
• Molecular Formular: C18H11ClN2S
• Molecular Mass: 322.81134
• Monoisotopic Mass: 322.03314704
• SMILES: c12c(nc(nc1Cl)c1ccccc1)scc2c1ccccc1
• Canonical SMILES: Clc1nc(nc2c1c(cs2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H11ClN2S/c19-16-15-14(12-7-3-1-4-8-12)11-22-18(15)21-17(20-16)13-9-5-2-6-10-13/h1-11H
• InChIKey: MASLXZNRIFKASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83548-63-4
• MDL Number: MFCD01462067
• PubChem SID: 164302419
• PubChem CID: 4138693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.125803
• LogD (pH = 7.4): 6.1258054
• Log P: 6.125806
• Molar Refractivity: 102.4284 cm^3
• Polarizability: 37.286274 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 5.603

Product Information

• Purity: 95%