N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide Openeye Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(4-pyrimidin-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-pyrimidinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide Traditional Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetamide Formula: C20H25N6OS+ MolecularWeight: 397.5171

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H24N6OS/c1-14-3-4-15-16(12-21)19(28-17(15)11-14)24-18(27)13-25-7-9-26(10-8-25)20-22-5-2-6-23-20/h2,5-6,14H,3-4,7-11,13H2,1H3,(H,24,27)/p+1/t14-/m0/s1