N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanyl-ethanamide

Systemtic Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanyl-ethanamide Openeye Name: N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-acetamide CAS Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(1-oxido-2-pyridin-1-iumyl)thio]acetamide IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide Traditional Name: N-(6-tert-amyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[(1-oxidopyridin-1-ium-2-yl)thio]acetamide Formula: C21H25N3O2S2 MolecularWeight: 415.5721

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)CSC3=CC=CC=[N+]3[O-]

Isomeric SMILES

CCC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)CSC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C21H25N3O2S2/c1-4-21(2,3)14-8-9-15-16(12-22)20(28-17(15)11-14)23-18(25)13-27-19-7-5-6-10-24(19)26/h5-7,10,14H,4,8-9,11,13H2,1-3H3,(H,23,25)