methyl 5-(4-tert-butylphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxylate

• ChemBase ID: 81764
• Molecular Formular: C19H18Cl3NO3S
• Molecular Mass: 446.77512
• Monoisotopic Mass: 445.00729748
• SMILES: s1c(c(cc1c1ccc(cc1)C(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)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H18Cl3NO3S/c1-19(2,3)11-7-5-10(6-8-11)13-9-12(15(27-13)18(25)26-4)23-17(24)14(20)16(21)22/h5-9H,1-4H3,(H,23,24)
• InChIKey: YGUZXGFWEDCSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-tert-butylphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(4-tert-butylphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• Synonyms: Methyl 5-(4-tert-butylphenyl)-3-[(2,3,3-trichloroacryloyl)amino]thiophene-2-carboxylate; Methyl 5-[4-(tert-butyl)phenyl]-3-[(2,3,3-trichloroallanoyl)amino]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01935291
• PubChem SID: 162068883
• PubChem CID: 2777731

CALCULATED PROPERTIES

• Acid pKa: 10.913664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8658743
• LogD (pH = 7.4): 6.8657494
• Log P: 6.8658757
• Molar Refractivity: 123.261 cm^3
• Polarizability: 43.73795 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant