ethyl 2-amino-4-(2,5-dimethylphenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26481
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(c(sc1C)N)C(=O)OCC)c1c(ccc(c1)C)C
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1cc(C)ccc1C)C
• InChI: InChI=1S/C16H19NO2S/c1-5-19-16(18)14-13(11(4)20-15(14)17)12-8-9(2)6-7-10(12)3/h6-8H,5,17H2,1-4H3
• InChIKey: ZWRWPVFGJBLNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(2,5-dimethylphenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(2,5-dimethylphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(2,5-dimethylphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 350990-31-7
• MDL Number: MFCD01922230
• PubChem SID: 160989788
• PubChem CID: 3795673

CALCULATED PROPERTIES

• Acid pKa: 18.50392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.420972
• LogD (pH = 7.4): 5.420972
• Log P: 5.420972
• Molar Refractivity: 84.0729 cm^3
• Polarizability: 32.628235 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false