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

Systemtic Name: methyl 2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[[4-(2-pyrimidinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[[4-(2-pyrimidyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester Formula: C20H25N5O2S2 MolecularWeight: 431.5748

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N5O2S2/c1-27-18(26)16-14-6-3-2-4-7-15(14)29-17(16)23-20(28)25-12-10-24(11-13-25)19-21-8-5-9-22-19/h5,8-9H,2-4,6-7,10-13H2,1H3,(H,23,28)