(2S)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-2-phenyl-ethanenitrile

Systemtic Name: (2S)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-2-phenyl-ethanenitrile Openeye Name: (2S)-2-[4-[(E)-3-(5-methyl-2-thienyl)prop-2-enoyl]piperazin-1-ium-1-yl]-2-phenyl-acetonitrile CAS Name: (2S)-2-[4-[(E)-3-(5-methyl-2-thiophenyl)-1-oxoprop-2-enyl]-1-piperazin-1-iumyl]-2-phenylacetonitrile IUPAC Name: (2S)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-2-phenylacetonitrile Traditional Name: (2S)-2-[4-[(E)-3-(5-methyl-2-thienyl)acryloyl]piperazin-1-ium-1-yl]-2-phenyl-acetonitrile Formula: C20H22N3OS+ MolecularWeight: 352.47318

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C=CC(=O)N2CC[NH+](CC2)C(C#N)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(S1)/C=C/C(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=CC=C3

InChI

InChI=1S/C20H21N3OS/c1-16-7-8-18(25-16)9-10-20(24)23-13-11-22(12-14-23)19(15-21)17-5-3-2-4-6-17/h2-10,19H,11-14H2,1H3/p+1/b10-9+/t19-/m1/s1