propan-2-yl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate

• ChemBase ID: 26434
• Molecular Formular: C14H14ClNO2S
• Molecular Mass: 295.78446
• Monoisotopic Mass: 295.04337737
• SMILES: c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)Cl
• Canonical SMILES: CC(OC(=O)c1c(N)scc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H14ClNO2S/c1-8(2)18-14(17)12-11(7-19-13(12)16)9-3-5-10(15)6-4-9/h3-8H,16H2,1-2H3
• InChIKey: LENUCTHHQYTCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01923877
• PubChem SID: 160989741
• PubChem CID: 904021

CALCULATED PROPERTIES

• Acid pKa: 17.589983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.768888
• LogD (pH = 7.4): 4.768888
• Log P: 4.768888
• Molar Refractivity: 78.1578 cm^3
• Polarizability: 31.043745 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false