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

Systemtic Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-isoquinolin-2-ium-2-yl-ethanamide Openeye Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-isoquinolin-2-ium-2-yl-acetamide CAS Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-isoquinolin-2-iumyl)acetamide IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-isoquinolin-2-ium-2-ylacetamide Traditional Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-isoquinolin-2-ium-2-yl-acetamide Formula: C21H20N3OS+ MolecularWeight: 362.468

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C[N+]3=CC4=CC=CC=C4C=C3

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)C[N+]3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C21H19N3OS/c1-14-6-7-17-18(11-22)21(26-19(17)10-14)23-20(25)13-24-9-8-15-4-2-3-5-16(15)12-24/h2-5,8-9,12,14H,6-7,10,13H2,1H3/p+1/t14-/m0/s1