N-butanoyl-2-[4-[[(2-carboxy-4-cyano-5-methyl-thiophen-3-yl)amino]methyl]phenyl]benzonitrilium

Systemtic Name: N-butanoyl-2-[4-[[(2-carboxy-4-cyano-5-methyl-thiophen-3-yl)amino]methyl]phenyl]benzonitrilium Openeye Name: N-butanoyl-2-[4-[[(2-carboxy-4-cyano-5-methyl-3-thienyl)amino]methyl]phenyl]benzonitrilium CAS Name: 2-[4-[[(2-carboxy-4-cyano-5-methyl-3-thiophenyl)amino]methyl]phenyl]-N-(1-oxobutyl)benzonitrilium IUPAC Name: N-butanoyl-2-[4-[[(2-carboxy-4-cyano-5-methylthiophen-3-yl)amino]methyl]phenyl]benzonitrilium Traditional Name: N-butyryl-2-[4-[[(2-carboxy-4-cyano-5-methyl-3-thienyl)amino]methyl]phenyl]benzonitrilium Formula: C25H22N3O3S+ MolecularWeight: 444.52548

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)[N+]#CC1=CC=CC=C1C2=CC=C(C=C2)CNC3=C(SC(=C3C#N)C)C(=O)O

Isomeric SMILES

CCCC(=O)[N+]#CC1=CC=CC=C1C2=CC=C(C=C2)CNC3=C(SC(=C3C#N)C)C(=O)O

InChI

InChI=1S/C25H21N3O3S/c1-3-6-22(29)27-15-19-7-4-5-8-20(19)18-11-9-17(10-12-18)14-28-23-21(13-26)16(2)32-24(23)25(30)31/h4-5,7-12,28H,3,6,14H2,1-2H3/p+1