4-chloro-5,6-dimethyl-2-(thiophen-2-yl)thieno[2,3-d]pyrimidine

• ChemBase ID: 242536
• Molecular Formular: C12H9ClN2S2
• Molecular Mass: 280.79626
• Monoisotopic Mass: 279.98956798
• SMILES: c12c(c(nc(n1)c1sccc1)Cl)c(c(s2)C)C
• Canonical SMILES: Clc1nc(nc2c1c(C)c(s2)C)c1cccs1
• InChI: InChI=1S/C12H9ClN2S2/c1-6-7(2)17-12-9(6)10(13)14-11(15-12)8-4-3-5-16-8/h3-5H,1-2H3
• InChIKey: NUZLMCLJEKQBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6-dimethyl-2-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5,6-dimethyl-2-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-5,6-dimethyl-2-thien-2-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06375946
• PubChem SID: 164298446
• PubChem CID: 2463154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2816925
• LogD (pH = 7.4): 5.2816925
• Log P: 5.2816925
• Molar Refractivity: 84.2796 cm^3
• Polarizability: 28.479109 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 4.557

Product Information

• Purity: 95%