ethyl 4-[(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylcarbonyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylcarbonyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)-3-piperidyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3S)-1-[oxo(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-3-piperidinyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3S)-1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)-3-piperidyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H32N3O3S+ MolecularWeight: 406.56208

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CCCN(C2)C(=O)C3=CSC4=C3CCCC4

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H]2CCCN(C2)C(=O)C3=CSC4=C3CCCC4

InChI

InChI=1S/C21H31N3O3S/c1-2-27-21(26)23-12-10-22(11-13-23)16-6-5-9-24(14-16)20(25)18-15-28-19-8-4-3-7-17(18)19/h15-16H,2-14H2,1H3/p+1/t16-/m0/s1