ethyl (3S)-1-[6-(1-benzothiophen-3-yl)-3-(2-methoxyethylcarbamoyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[6-(1-benzothiophen-3-yl)-3-(2-methoxyethylcarbamoyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[6-(benzothiophen-3-yl)-3-(2-methoxyethylcarbamoyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate CAS Name: (3S)-1-[6-(1-benzothiophen-3-yl)-3-[(2-methoxyethylamino)-oxomethyl]-2-pyridin-1-iumyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[6-(1-benzothiophen-3-yl)-3-(2-methoxyethylcarbamoyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate Traditional Name: (3S)-1-[6-(benzothiophen-3-yl)-3-(2-methoxyethylcarbamoyl)pyridin-1-ium-2-yl]nipecotic acid ethyl ester Formula: C25H30N3O4S+ MolecularWeight: 468.5884

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=C(C=CC(=[NH+]2)C3=CSC4=CC=CC=C43)C(=O)NCCOC

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C2=C(C=CC(=[NH+]2)C3=CSC4=CC=CC=C43)C(=O)NCCOC

InChI

InChI=1S/C25H29N3O4S/c1-3-32-25(30)17-7-6-13-28(15-17)23-19(24(29)26-12-14-31-2)10-11-21(27-23)20-16-33-22-9-5-4-8-18(20)22/h4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3,(H,26,29)/p+1/t17-/m0/s1