methyl 3-[2-(2-chloroacetamido)-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

• ChemBase ID: 95723
• Molecular Formular: C15H11ClF3NO4S
• Molecular Mass: 393.7653496
• Monoisotopic Mass: 393.00494118
• SMILES: O(c1c(C(=O)OC)scc1)c1ccc(cc1NC(=O)CCl)C(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Oc1ccsc1C(=O)OC)C(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO4S/c1-23-14(22)13-11(4-5-25-13)24-10-3-2-8(15(17,18)19)6-9(10)20-12(21)7-16/h2-6H,7H2,1H3,(H,20,21)
• InChIKey: GXBHXFNCSXQXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(2-chloroacetamido)-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[2-(2-chloroacetamido)-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
• Synonyms: methyl 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00098102
• PubChem SID: 162082372
• PubChem CID: 2780293

CALCULATED PROPERTIES

• Acid pKa: 11.761777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0427938
• LogD (pH = 7.4): 4.042776
• Log P: 4.042794
• Molar Refractivity: 86.8039 cm^3
• Polarizability: 31.929296 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true