ethyl 4-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-[(3-carbomethoxy-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C19H28N3O5S+ MolecularWeight: 410.50772

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C19H27N3O5S/c1-3-27-19(25)22-10-8-21(9-11-22)12-15(23)20-17-16(18(24)26-2)13-6-4-5-7-14(13)28-17/h3-12H2,1-2H3,(H,20,23)/p+1