ethyl 2-amino-4-(bromomethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate

• ChemBase ID: 232295
• Molecular Formular: C10H13BrN2O3S
• Molecular Mass: 321.19082
• Monoisotopic Mass: 319.98302529
• SMILES: c1(c(c(sc1N)C(=O)NC)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CBr)C(=O)NC
• InChI: InChI=1S/C10H13BrN2O3S/c1-3-16-10(15)6-5(4-11)7(9(14)13-2)17-8(6)12/h3-4,12H2,1-2H3,(H,13,14)
• InChIKey: WBUAVYXARTZLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(bromomethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(bromomethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
• Synonyms: 2-Amino-4-bromomethyl-5-methylcarbamoyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD04621510
• PubChem SID: 164288205
• PubChem CID: 2393570

CALCULATED PROPERTIES

• Acid pKa: 13.928839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.080536
• LogD (pH = 7.4): 2.0805357
• Log P: 2.080536
• Molar Refractivity: 70.4076 cm^3
• Polarizability: 25.946804 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%