4-chloro-2-[(4-nitrophenyl)methyl]-5-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 234291
• Molecular Formular: C19H12ClN3O2S
• Molecular Mass: 381.83548
• Monoisotopic Mass: 381.03387532
• SMILES: c12c(nc(nc1Cl)Cc1ccc([N+](=O)[O-])cc1)scc2c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cc1nc(Cl)c2c(n1)scc2c1ccccc1
• InChI: InChI=1S/C19H12ClN3O2S/c20-18-17-15(13-4-2-1-3-5-13)11-26-19(17)22-16(21-18)10-12-6-8-14(9-7-12)23(24)25/h1-9,11H,10H2
• InChIKey: ZLSSAISWFFNQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660715
• PubChem SID: 164290201
• PubChem CID: 3752191

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.044474
• LogD (pH = 7.4): 6.0444765
• Log P: 6.0444765
• Molar Refractivity: 103.6883 cm^3
• Polarizability: 40.159378 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%