4-(2-chlorophenyl)-6-methyl-1H,2H-thieno[2,3-d]pyrimidin-2-one

• ChemBase ID: 164561
• Molecular Formular: C13H9ClN2OS
• Molecular Mass: 276.74136
• Monoisotopic Mass: 276.0124116
• SMILES: c1c(sc2c1c(nc(=O)[nH]2)c1ccccc1Cl)C
• Canonical SMILES: Cc1sc2c(c1)c(nc(=O)[nH]2)c1ccccc1Cl
• InChI: InChI=1S/C13H9ClN2OS/c1-7-6-9-11(8-4-2-3-5-10(8)14)15-13(17)16-12(9)18-7/h2-6H,1H3,(H,15,16,17)
• InChIKey: LJEVGRNHKFUVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)-6-methyl-1H,2H-thieno[2,3-d]pyrimidin-2-one
• IUPAC Traditional name: 4-(2-chlorophenyl)-6-methyl-1H-thieno[2,3-d]pyrimidin-2-one
• Synonyms: 4-(2-Chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-2(1H)-one

Database IDs

• CAS Number: 677713-46-1
• PubChem SID: 162258696
• PubChem CID: 29976203

CALCULATED PROPERTIES

• Acid pKa: 9.0207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1124377
• LogD (pH = 7.4): 4.1028013
• Log P: 4.1125617
• Molar Refractivity: 73.2571 cm^3
• Polarizability: 27.11582 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 277-279°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C379570

A thienopyrimidine derivative as herbicides.

REFERENCES

• Kourounakis, A., et al.: Drug Dev. Res., 2000, 49(4)
• 227 (4)