4-chloro-2-phenyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine

• ChemBase ID: 246494
• Molecular Formular: C16H9ClN2S2
• Molecular Mass: 328.83906
• Monoisotopic Mass: 327.98956798
• SMILES: c12c(nc(nc2Cl)c2ccccc2)scc1c1sccc1
• Canonical SMILES: Clc1nc(nc2c1c(cs2)c1cccs1)c1ccccc1
• InChI: InChI=1S/C16H9ClN2S2/c17-14-13-11(12-7-4-8-20-12)9-21-16(13)19-15(18-14)10-5-2-1-3-6-10/h1-9H
• InChIKey: MVAGBPKYNISOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-phenyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-phenyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-phenyl-5-thien-2-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660831
• PubChem SID: 164302404
• PubChem CID: 4961950

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7654343
• LogD (pH = 7.4): 5.765436
• Log P: 5.765436
• Molar Refractivity: 99.3183 cm^3
• Polarizability: 35.90109 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.466

Product Information

• Purity: 95%