N-(3-hydroxyphenyl)thiophene-2-carboxamide

• ChemBase ID: 274723
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: C(=O)(c1sccc1)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)c1cccs1
• InChI: InChI=1S/C11H9NO2S/c13-9-4-1-3-8(7-9)12-11(14)10-5-2-6-15-10/h1-7,13H,(H,12,14)
• InChIKey: KMQXHRCPJAMIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)thiophene-2-carboxamide
• Synonyms: N-(3-hydroxyphenyl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00563241
• PubChem SID: 164330633
• PubChem CID: 728641

CALCULATED PROPERTIES

• Acid pKa: 9.214231
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6743634
• LogD (pH = 7.4): 2.667885
• Log P: 2.6744466
• Molar Refractivity: 60.4623 cm^3
• Polarizability: 22.226591 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%