(2E)-1-(4-aminophenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 36225
• Molecular Formular: C13H11NOS
• Molecular Mass: 229.29754
• Monoisotopic Mass: 229.05613498
• SMILES: C(=C\c1sccc1)/C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C13H11NOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H,14H2/b8-7+
• InChIKey: HHVJZBJZYSXOBE-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-aminophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: (2E)-1-(4-Aminophenyl)-3-(2-thienyl)-prop-2-en-1-one

Database IDs

• MDL Number: MFCD09559403
• PubChem SID: 160999532
• PubChem CID: 12332119

CALCULATED PROPERTIES

• Acid pKa: 16.166048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9726555
• LogD (pH = 7.4): 2.9742603
• Log P: 2.9742808
• Molar Refractivity: 68.4673 cm^3
• Polarizability: 25.120682 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false