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

• ChemBase ID: 26436
• Molecular Formular: C14H14BrNO2S
• Molecular Mass: 340.23546
• Monoisotopic Mass: 338.99286169
• SMILES: c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)Br
• Canonical SMILES: CC(OC(=O)c1c(N)scc1c1ccc(cc1)Br)C
• InChI: InChI=1S/C14H14BrNO2S/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: JQLSZIYDUQMCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01923308
• PubChem SID: 160989743
• PubChem CID: 874636

CALCULATED PROPERTIES

• Acid pKa: 17.589357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9335957
• LogD (pH = 7.4): 4.9335957
• Log P: 4.9335957
• Molar Refractivity: 80.9758 cm^3
• Polarizability: 31.919601 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