N-(4-hydroxyphenyl)-3-methylthiophene-2-carboxamide

• ChemBase ID: 270646
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: C(=O)(c1c(ccs1)C)Nc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)NC(=O)c1sccc1C
• InChI: InChI=1S/C12H11NO2S/c1-8-6-7-16-11(8)12(15)13-9-2-4-10(14)5-3-9/h2-7,14H,1H3,(H,13,15)
• InChIKey: DYUSEOHBIDMEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-3-methylthiophene-2-carboxamide
• Synonyms: N-(4-hydroxyphenyl)-3-methylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD11167694
• PubChem SID: 164326556
• PubChem CID: 28739515

CALCULATED PROPERTIES

• Acid pKa: 9.418454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.187816
• LogD (pH = 7.4): 3.1837533
• Log P: 3.187868
• Molar Refractivity: 65.5035 cm^3
• Polarizability: 23.97928 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%