N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide

Systemtic Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide Openeye Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide CAS Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide Traditional Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetamide Formula: C19H23N6OS+ MolecularWeight: 383.49052

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=C(S2)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4)C#N

Isomeric SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4)C#N

InChI

InChI=1S/C19H22N6OS/c20-12-15-14-4-1-2-5-16(14)27-18(15)23-17(26)13-24-8-10-25(11-9-24)19-21-6-3-7-22-19/h3,6-7H,1-2,4-5,8-11,13H2,(H,23,26)/p+1