N-(4-aminophenyl)thiophene-2-carboxamide

• ChemBase ID: 12917
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: c1cc(sc1)C(=O)Nc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1cccs1
• InChI: InChI=1S/C11H10N2OS/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,12H2,(H,13,14)
• InChIKey: JAANUULEQHTUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(4-aminophenyl)thiophene-2-carboxamide
• Synonyms: N-(4-aminophenyl)thiophene-2-carboxamide; Thiophene-2-carboxylic acid (4-amino-phenyl)-amide

Database IDs

• MDL Number: MFCD02258055
• PubChem SID: 160976224
• PubChem CID: 736373

CALCULATED PROPERTIES

• Acid pKa: 11.6365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1414902
• LogD (pH = 7.4): 2.1489656
• Log P: 2.149086
• Molar Refractivity: 63.1818 cm^3
• Polarizability: 22.749926 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.261

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%