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

• ChemBase ID: 26480
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(sc(c1c1cc(c(cc1)C)C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C16H19NO2S/c1-5-19-16(18)14-13(11(4)20-15(14)17)12-7-6-9(2)10(3)8-12/h6-8H,5,17H2,1-4H3
• InChIKey: SVZJECUEJBBHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438220-53-2
• MDL Number: MFCD02090952
• PubChem SID: 160989787
• PubChem CID: 841615

CALCULATED PROPERTIES

• Acid pKa: 18.509024
• 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: 32.627422 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false