methyl 5-tert-butyl-3-(trichloroprop-2-enamido)thiophene-2-carboxylate

• ChemBase ID: 81604
• Molecular Formular: C13H14Cl3NO3S
• Molecular Mass: 370.67916
• Monoisotopic Mass: 368.97599735
• SMILES: s1c(c(cc1C(C)(C)C)NC(=O)C(=C(Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)C(=C(Cl)Cl)Cl)C(C)(C)C
• InChI: InChI=1S/C13H14Cl3NO3S/c1-13(2,3)7-5-6(9(21-7)12(19)20-4)17-11(18)8(14)10(15)16/h5H,1-4H3,(H,17,18)
• InChIKey: NQDBPFBQHBVKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-tert-butyl-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-tert-butyl-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• Synonyms: methyl 5-(tert-butyl)-3-[(2,3,3-trichloroacryloyl)amino]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00103618
• PubChem SID: 162068723
• PubChem CID: 2777506

CALCULATED PROPERTIES

• Acid pKa: 10.952414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3543825
• LogD (pH = 7.4): 5.354268
• Log P: 5.354384
• Molar Refractivity: 98.1248 cm^3
• Polarizability: 32.97863 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false