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

Systemtic Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-hydroxyphenyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide Formula: C21H25N4O2S+ MolecularWeight: 397.5138

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=C(S2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4O)C#N

Isomeric SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4O)C#N

InChI

InChI=1S/C21H24N4O2S/c22-13-16-15-5-1-4-8-19(15)28-21(16)23-20(27)14-24-9-11-25(12-10-24)17-6-2-3-7-18(17)26/h2-3,6-7,26H,1,4-5,8-12,14H2,(H,23,27)/p+1