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

• ChemBase ID: 248615
• Molecular Formular: C16H9ClN2S2
• Molecular Mass: 328.83906
• Monoisotopic Mass: 327.98956798
• SMILES: c12c(nc(nc1Cl)c1sccc1)scc2c1ccccc1
• Canonical SMILES: Clc1nc(nc2c1c(cs2)c1ccccc1)c1cccs1
• InChI: InChI=1S/C16H9ClN2S2/c17-14-13-11(10-5-2-1-3-6-10)9-21-16(13)19-15(18-14)12-7-4-8-20-12/h1-9H
• InChIKey: QAYWIUZKWWQPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655557
• PubChem SID: 164304525
• PubChem CID: 4962120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.765436
• LogD (pH = 7.4): 5.765436
• Log P: 5.765436
• Molar Refractivity: 99.3183 cm^3
• Polarizability: 35.90897 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 5.497

Product Information

• Purity: 95%