3-(thiophene-2-carbonyl)aniline

• ChemBase ID: 124640
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: C(=O)(c1sccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)c1cccs1
• InChI: InChI=1S/C11H9NOS/c12-9-4-1-3-8(7-9)11(13)10-5-2-6-14-10/h1-7H,12H2
• InChIKey: NAOSAFFBRSHIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophene-2-carbonyl)aniline
• IUPAC Traditional name: 3-(thiophene-2-carbonyl)aniline
• Synonyms: (3-aminophenyl)(thiophen-2-yl)methanone

Database IDs

• PubChem SID: 162218993
• PubChem CID: 23009095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.514966
• LogD (pH = 7.4): 2.5165343
• Log P: 2.5165544
• Molar Refractivity: 58.2238 cm^3
• Polarizability: 21.780235 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true