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

Systemtic Name: methyl 2-[(4-pyridin-2-ylpiperazin-1-yl)carbothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(2-pyridyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[[4-(2-pyridinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[[4-(2-pyridyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester Formula: C21H26N4O2S2 MolecularWeight: 430.58674

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)N3CCN(CC3)C4=CC=CC=N4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)N3CCN(CC3)C4=CC=CC=N4

InChI

InChI=1S/C21H26N4O2S2/c1-27-20(26)18-15-7-3-2-4-8-16(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)