3-(trichloroprop-2-enamido)thiophene-2-carboxamide

• ChemBase ID: 81585
• Molecular Formular: C8H5Cl3N2O2S
• Molecular Mass: 299.5615
• Monoisotopic Mass: 297.91373145
• SMILES: N(c1c(C(=O)N)scc1)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)Nc1ccsc1C(=O)N)Cl)Cl
• InChI: InChI=1S/C8H5Cl3N2O2S/c9-4(6(10)11)8(15)13-3-1-2-16-5(3)7(12)14/h1-2H,(H2,12,14)(H,13,15)
• InChIKey: YBWZSMDRUIHNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• IUPAC Traditional name: 3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• Synonyms: 3-[(2,3,3-trichloroacryloyl)amino]thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00122150
• PubChem SID: 162068704
• PubChem CID: 2777480

CALCULATED PROPERTIES

• Acid pKa: 11.119032
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5240505
• LogD (pH = 7.4): 2.5239737
• Log P: 2.5240517
• Molar Refractivity: 76.7279 cm^3
• Polarizability: 24.24 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true