ethyl 2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C21H27N4O2S2+ MolecularWeight: 431.59468

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H26N4O2S2/c1-2-27-20(26)18-15-7-3-4-8-16(15)29-19(18)23-21(28)25-13-11-24(12-14-25)17-9-5-6-10-22-17/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H,23,28)/p+1