methyl 2-[2-chloro-4-(trifluoromethyl)pyrimidine-5-amido]thiophene-3-carboxylate

• ChemBase ID: 95769
• Molecular Formular: C12H7ClF3N3O3S
• Molecular Mass: 365.7154896
• Monoisotopic Mass: 364.98487444
• SMILES: N(c1c(C(=O)OC)ccs1)C(=O)c1c(nc(nc1)Cl)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccsc1NC(=O)c1cnc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C12H7ClF3N3O3S/c1-22-10(21)5-2-3-23-9(5)19-8(20)6-4-17-11(13)18-7(6)12(14,15)16/h2-4H,1H3,(H,19,20)
• InChIKey: PHHJDWSBUKRMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-chloro-4-(trifluoromethyl)pyrimidine-5-amido]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-[2-chloro-4-(trifluoromethyl)pyrimidine-5-amido]thiophene-3-carboxylate
• Synonyms: methyl 2-({[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbonyl}amino)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00816632
• PubChem SID: 162082418
• PubChem CID: 2780360

CALCULATED PROPERTIES

• Acid pKa: 7.391652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9085238
• LogD (pH = 7.4): 3.630077
• Log P: 3.9137843
• Molar Refractivity: 77.6471 cm^3
• Polarizability: 27.915775 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true