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

Systemtic Name: ethyl 2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C21H27N5O2S2 MolecularWeight: 445.60138

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N5O2S2/c1-2-28-19(27)17-15-7-4-3-5-8-16(15)30-18(17)24-21(29)26-13-11-25(12-14-26)20-22-9-6-10-23-20/h6,9-10H,2-5,7-8,11-14H2,1H3,(H,24,29)