ethyl 2-(2-bromopropanamido)-5-ethylthiophene-3-carboxylate

• ChemBase ID: 78942
• Molecular Formular: C12H16BrNO3S
• Molecular Mass: 334.22934
• Monoisotopic Mass: 333.00342638
• SMILES: N(c1c(cc(s1)CC)C(=O)OCC)C(=O)C(Br)C
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)C(Br)C)CC
• InChI: InChI=1S/C12H16BrNO3S/c1-4-8-6-9(12(16)17-5-2)11(18-8)14-10(15)7(3)13/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: BIQDVJSJYVZXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-bromopropanamido)-5-ethylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-bromopropanamido)-5-ethylthiophene-3-carboxylate
• Synonyms: ethyl 2-[(2-bromopropanoyl)amino]-5-ethylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00276469
• PubChem SID: 162043705
• PubChem CID: 2774467

CALCULATED PROPERTIES

• Acid pKa: 10.058488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5497003
• LogD (pH = 7.4): 4.548807
• Log P: 4.5497117
• Molar Refractivity: 75.7715 cm^3
• Polarizability: 28.488733 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true