ethyl 2-(2-piperazine-1,4-diium-1-ylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-(2-piperazine-1,4-diium-1-ylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-(1-piperazine-1,4-diiumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C17H27N3O3S+2 MolecularWeight: 353.47958

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CC[NH2+]CC3

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CC[NH2+]CC3

InChI

InChI=1S/C17H25N3O3S/c1-2-23-17(22)15-12-5-3-4-6-13(12)24-16(15)19-14(21)11-20-9-7-18-8-10-20/h18H,2-11H2,1H3,(H,19,21)/p+2