ethyl 5-amino-4-benzoyl-3-methylthiophene-2-carboxylate

• ChemBase ID: 246031
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: c1(c(sc(c1C)C(=O)OCC)N)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)c1ccccc1)N
• InChI: InChI=1S/C15H15NO3S/c1-3-19-15(18)13-9(2)11(14(16)20-13)12(17)10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3
• InChIKey: RVFHAHXRXAKVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-benzoyl-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-benzoyl-3-methylthiophene-2-carboxylate
• Synonyms: ethyl 5-amino-4-benzoyl-3-methylthiophene-2-carboxylate

Database IDs

• PubChem SID: 164301941
• PubChem CID: 12394686

CALCULATED PROPERTIES

• Acid pKa: 17.072515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2062564
• LogD (pH = 7.4): 4.2062564
• Log P: 4.2062564
• Molar Refractivity: 79.1988 cm^3
• Polarizability: 29.832703 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 4.044

Product Information

• Purity: 95%