ethyl 2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: ethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester Formula: C22H29N4O2S2+ MolecularWeight: 445.62126

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H28N4O2S2/c1-2-28-21(27)19-16-8-4-3-5-9-17(16)30-20(19)24-22(29)26-14-12-25(13-15-26)18-10-6-7-11-23-18/h6-7,10-11H,2-5,8-9,12-15H2,1H3,(H,24,29)/p+1