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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N6OS/c21-14-16-15-4-1-2-5-17(15)28-19(16)24-18(27)6-9-25-10-12-26(13-11-25)20-22-7-3-8-23-20/h3,7-8H,1-2,4-6,9-13H2,(H,24,27)/p+1