(2S,3R,10bS)-3-(3,4-dimethoxyphenyl)carbonyl-2-thiophen-3-yl-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile

Systemtic Name: (2S,3R,10bS)-3-(3,4-dimethoxyphenyl)carbonyl-2-thiophen-3-yl-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile Openeye Name: (2S,3R,10bS)-3-(3,4-dimethoxybenzoyl)-2-(3-thienyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile CAS Name: (2S,3R,10bS)-3-[(3,4-dimethoxyphenyl)-oxomethyl]-2-(3-thiophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile IUPAC Name: (2S,3R,10bS)-3-(3,4-dimethoxybenzoyl)-2-thiophen-3-yl-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile Traditional Name: (2S,3R,10bS)-2-(3-thienyl)-3-veratroyl-2,3,4,10b-tetrahydropyrrol[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile Formula: C27H22N3O3S+ MolecularWeight: 468.54688

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)C2C(C(C3[NH+]2C=CC4=CC=CC=C34)(C#N)C#N)C5=CSC=C5)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)[C@H]2[C@@H](C([C@H]3[NH+]2C=CC4=CC=CC=C34)(C#N)C#N)C5=CSC=C5)OC

InChI

InChI=1S/C27H21N3O3S/c1-32-21-8-7-18(13-22(21)33-2)25(31)24-23(19-10-12-34-14-19)27(15-28,16-29)26-20-6-4-3-5-17(20)9-11-30(24)26/h3-14,23-24,26H,1-2H3/p+1/t23-,24+,26-/m0/s1