propyl 2-amino-4-(3,4-dichlorophenyl)thiophene-3-carboxylate

• ChemBase ID: 26426
• Molecular Formular: C14H13Cl2NO2S
• Molecular Mass: 330.22952
• Monoisotopic Mass: 329.00440502
• SMILES: c1(c(csc1N)c1cc(c(cc1)Cl)Cl)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)scc1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H13Cl2NO2S/c1-2-5-19-14(18)12-9(7-20-13(12)17)8-3-4-10(15)11(16)6-8/h3-4,6-7H,2,5,17H2,1H3
• InChIKey: OFTBWUWBIXXGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4-(3,4-dichlorophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4-(3,4-dichlorophenyl)thiophene-3-carboxylate
• Synonyms: Propyl 2-amino-4-(3,4-dichlorophenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01923136
• PubChem SID: 160989733
• PubChem CID: 2166565

CALCULATED PROPERTIES

• Acid pKa: 17.591883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.47888
• LogD (pH = 7.4): 5.47888
• Log P: 5.47888
• Molar Refractivity: 83.0678 cm^3
• Polarizability: 32.97091 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false