5-(thiophen-3-yl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide

• ChemBase ID: 81637
• Molecular Formular: C12H7Cl3N2O2S2
• Molecular Mass: 381.68518
• Monoisotopic Mass: 379.90145251
• SMILES: s1c(c(cc1c1cscc1)NC(=O)C(=C(Cl)Cl)Cl)C(=O)N
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1cc(sc1C(=O)N)c1ccsc1
• InChI: InChI=1S/C12H7Cl3N2O2S2/c13-8(10(14)15)12(19)17-6-3-7(5-1-2-20-4-5)21-9(6)11(16)18/h1-4H,(H2,16,18)(H,17,19)
• InChIKey: CIAQALCBNOZLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-3-yl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(thiophen-3-yl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• Synonyms: 5-(3-thienyl)-3-[(2,3,3,-trichloroacryloyl)amino]thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00097993
• PubChem SID: 162068756
• PubChem CID: 2777555

CALCULATED PROPERTIES

• Acid pKa: 11.068321
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9484239
• LogD (pH = 7.4): 3.9483368
• Log P: 3.948425
• Molar Refractivity: 98.754 cm^3
• Polarizability: 33.68349 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true