ethyl 2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate

• ChemBase ID: 38066
• Molecular Formular: C13H11F3N2O2S2
• Molecular Mass: 348.3638496
• Monoisotopic Mass: 348.02140426
• SMILES: c1(nc(C(F)(F)F)cc(n1)c1sccc1)SCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1nc(cc(n1)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C13H11F3N2O2S2/c1-2-20-11(19)7-22-12-17-8(9-4-3-5-21-9)6-10(18-12)13(14,15)16/h3-6H,2,7H2,1H3
• InChIKey: QDRZOZRORMDXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
• IUPAC Traditional name: ethyl 2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
• Synonyms: Ethyl {[4-(2-thienyl)-6-(trifluoromethyl)-pyrimidin-2-yl]thio}acetate

Database IDs

• MDL Number: MFCD02736903
• PubChem SID: 161001373
• PubChem CID: 777578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1000123
• LogD (pH = 7.4): 4.100013
• Log P: 4.100013
• Molar Refractivity: 78.4329 cm^3
• Polarizability: 30.540981 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false