ethyl 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C23H30N3O3S+ MolecularWeight: 428.5676

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C23H29N3O3S/c1-2-29-23(28)21-18-10-6-7-11-19(18)30-22(21)24-20(27)16-25-12-14-26(15-13-25)17-8-4-3-5-9-17/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,24,27)/p+1