propan-2-yl 2-amino-4-(2,4-dichlorophenyl)thiophene-3-carboxylate

• ChemBase ID: 26442
• Molecular Formular: C14H13Cl2NO2S
• Molecular Mass: 330.22952
• Monoisotopic Mass: 329.00440502
• SMILES: c1(c(csc1N)c1c(cc(cc1)Cl)Cl)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)scc1c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C14H13Cl2NO2S/c1-7(2)19-14(18)12-10(6-20-13(12)17)9-4-3-8(15)5-11(9)16/h3-7H,17H2,1-2H3
• InChIKey: CRQCVYUADPRKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4-(2,4-dichlorophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4-(2,4-dichlorophenyl)thiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4-(2,4-dichlorophenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01924107
• PubChem SID: 160989749
• PubChem CID: 716964

CALCULATED PROPERTIES

• Acid pKa: 17.544607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3729324
• LogD (pH = 7.4): 5.3729324
• Log P: 5.3729324
• Molar Refractivity: 82.9626 cm^3
• Polarizability: 32.95434 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