ethyl 5-bromo-2-{[(tert-butoxy)carbonyl]amino}thiophene-3-carboxylate

• ChemBase ID: 801402
• Molecular Formular: C12H16BrNO4S
• Molecular Mass: 350.22874
• Monoisotopic Mass: 348.998341
• SMILES: s1c(c(cc1Br)C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C12H16BrNO4S/c1-5-17-10(15)7-6-8(13)19-9(7)14-11(16)18-12(2,3)4/h6H,5H2,1-4H3,(H,14,16)
• InChIKey: YDJQTTORMFUEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2-{[(tert-butoxy)carbonyl]amino}thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-2-[(tert-butoxycarbonyl)amino]thiophene-3-carboxylate
• Synonyms: ETHYL 5-BROMO-2-[(TERT-BUTOXYCARBONYL)AMINO]THIOPHENE-3-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 11.037155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.125677
• LogD (pH = 7.4): 4.125583
• Log P: 4.1256785
• Molar Refractivity: 76.1725 cm^3
• Polarizability: 29.455048 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%