1-[2-(phenylcarbamoyl)thiophen-3-yl]triaz-2-yn-2-ium-1-ide

• ChemBase ID: 81555
• Molecular Formular: C11H8N4OS
• Molecular Mass: 244.27242
• Monoisotopic Mass: 244.0418819
• SMILES: [N+](=[N-])=Nc1c(C(=O)Nc2ccccc2)scc1
• Canonical SMILES: [N-]=[N+]=Nc1ccsc1C(=O)Nc1ccccc1
• InChI: InChI=1S/C11H8N4OS/c12-15-14-9-6-7-17-10(9)11(16)13-8-4-2-1-3-5-8/h1-7H,(H,13,16)
• InChIKey: CSYKOQPQKJFAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(phenylcarbamoyl)thiophen-3-yl]triaz-2-yn-2-ium-1-ide
• IUPAC Traditional name: 1-[2-(phenylcarbamoyl)thiophen-3-yl]triaz-2-yn-2-ium-1-ide
• Synonyms: N2-phenyl-3-azidothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00211425
• PubChem SID: 162068674
• PubChem CID: 57359100

CALCULATED PROPERTIES

• Acid pKa: 4.0859213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.783117
• LogD (pH = 7.4): 4.7982535
• Log P: 3.204126
• Molar Refractivity: 88.8417 cm^3
• Polarizability: 23.887672 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true