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

• ChemBase ID: 26472
• Molecular Formular: C14H13Cl2NO2S
• Molecular Mass: 330.22952
• Monoisotopic Mass: 329.00440502
• SMILES: c1(c(c(sc1N)C)c1c(cc(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C14H13Cl2NO2S/c1-3-19-14(18)12-11(7(2)20-13(12)17)9-5-4-8(15)6-10(9)16/h4-6H,3,17H2,1-2H3
• InChIKey: NPZCPQRLAGXFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01922072
• PubChem SID: 160989779
• PubChem CID: 4433557

CALCULATED PROPERTIES

• Acid pKa: 18.469736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.602218
• LogD (pH = 7.4): 5.602218
• Log P: 5.602218
• Molar Refractivity: 83.6001 cm^3
• Polarizability: 32.876038 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