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

• ChemBase ID: 232416
• Molecular Formular: C13H11Cl2NO2S
• Molecular Mass: 316.20294
• Monoisotopic Mass: 314.98875496
• SMILES: c1(sc(cc1N)c1c(cc(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H11Cl2NO2S/c1-2-18-13(17)12-10(16)6-11(19-12)8-4-3-7(14)5-9(8)15/h3-6H,2,16H2,1H3
• InChIKey: BJLLLDCVKCNFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-(2,4-dichlorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-(2,4-dichlorophenyl)thiophene-2-carboxylate
• Synonyms: 3-Amino-5-(2,4-dichloro-phenyl)-thiophene-2-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD04621503
• PubChem SID: 164288326
• PubChem CID: 2393560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.919507
• LogD (pH = 7.4): 4.919507
• Log P: 4.919507
• Molar Refractivity: 78.9521 cm^3
• Polarizability: 31.11938 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 5.676

Product Information

• Purity: 95%