methyl 5-tert-butyl-3-(2-chloroacetamido)thiophene-2-carboxylate

• ChemBase ID: 81605
• Molecular Formular: C12H16ClNO3S
• Molecular Mass: 289.77834
• Monoisotopic Mass: 289.05394206
• SMILES: s1c(c(cc1C(C)(C)C)NC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1cc(sc1C(=O)OC)C(C)(C)C
• InChI: InChI=1S/C12H16ClNO3S/c1-12(2,3)8-5-7(14-9(15)6-13)10(18-8)11(16)17-4/h5H,6H2,1-4H3,(H,14,15)
• InChIKey: WCWPORZBIXCMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-tert-butyl-3-(2-chloroacetamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-tert-butyl-3-(2-chloroacetamido)thiophene-2-carboxylate
• Synonyms: methyl 5-(tert-butyl)-3-[(2-chloroacetyl)amino]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00103619
• PubChem SID: 162068724
• PubChem CID: 2777508

CALCULATED PROPERTIES

• Acid pKa: 11.35911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9921534
• LogD (pH = 7.4): 3.9921086
• Log P: 3.9921541
• Molar Refractivity: 73.0394 cm^3
• Polarizability: 27.529583 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true