N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanamide

Systemtic Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanamide Openeye Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide CAS Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide Traditional Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide Formula: C21H27N5OS+2 MolecularWeight: 397.53698

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H25N5OS/c1-15-5-6-16-17(13-22)21(28-18(16)12-15)24-20(27)14-25-8-10-26(11-9-25)19-4-2-3-7-23-19/h2-4,7,15H,5-6,8-12,14H2,1H3,(H,24,27)/p+2/t15-/m0/s1