3-phenylthiophene-2-carboxamide

• ChemBase ID: 260314
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: c1(c(ccs1)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1sccc1c1ccccc1
• InChI: InChI=1S/C11H9NOS/c12-11(13)10-9(6-7-14-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13)
• InChIKey: SFIDPJRHRJFVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylthiophene-2-carboxamide
• IUPAC Traditional name: 3-phenylthiophene-2-carboxamide
• Synonyms: 3-phenylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD11643464
• PubChem SID: 164316224
• PubChem CID: 22374565

CALCULATED PROPERTIES

• Acid pKa: 14.349102
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.383993
• LogD (pH = 7.4): 2.383993
• Log P: 2.383993
• Molar Refractivity: 57.1625 cm^3
• Polarizability: 22.77962 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%