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

Systemtic Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide Openeye Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide CAS Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(2-hydroxyphenyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide Traditional Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propionamide Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O2S/c23-15-17-16-5-1-4-8-20(16)29-22(17)24-21(28)9-10-25-11-13-26(14-12-25)18-6-2-3-7-19(18)27/h2-3,6-7,27H,1,4-5,8-14H2,(H,24,28)/p+1