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

• ChemBase ID: 234285
• Molecular Formular: C19H11ClF2N2S
• Molecular Mass: 372.8188464
• Monoisotopic Mass: 372.02995348
• SMILES: c12c(nc(nc1Cl)Cc1ccc(F)cc1)scc2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Cc1nc(Cl)c2c(n1)scc2c1ccc(cc1)F
• InChI: InChI=1S/C19H11ClF2N2S/c20-18-17-15(12-3-7-14(22)8-4-12)10-25-19(17)24-16(23-18)9-11-1-5-13(21)6-2-11/h1-8,10H,9H2
• InChIKey: HIJSRBYPWRSXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660710
• PubChem SID: 164290195
• PubChem CID: 4987472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3825226
• LogD (pH = 7.4): 6.3825245
• Log P: 6.382525
• Molar Refractivity: 96.7964 cm^3
• Polarizability: 37.61838 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 5.791

Product Information

• Purity: 95%