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

• ChemBase ID: 270647
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(C(=O)Nc2cc(O)ccc2)cscc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)c1cscc1
• InChI: InChI=1S/C11H9NO2S/c13-10-3-1-2-9(6-10)12-11(14)8-4-5-15-7-8/h1-7,13H,(H,12,14)
• InChIKey: IPQPRLVBBAGTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11167717
• PubChem SID: 164326557
• PubChem CID: 28739686

CALCULATED PROPERTIES

• Acid pKa: 9.225787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5419261
• LogD (pH = 7.4): 2.5356104
• Log P: 2.5420072
• Molar Refractivity: 60.6782 cm^3
• Polarizability: 22.222523 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%