methyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]thiophene-3-carboxylate

Systemtic Name: methyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]thiophene-3-carboxylate Openeye Name: methyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate CAS Name: 5-phenyl-2-[[[4-(2-pyrimidinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate Traditional Name: 5-phenyl-2-[[4-(2-pyrimidyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylic acid methyl ester Formula: C21H21N5O2S2 MolecularWeight: 439.55374

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C21H21N5O2S2/c1-28-19(27)16-14-17(15-6-3-2-4-7-15)30-18(16)24-21(29)26-12-10-25(11-13-26)20-22-8-5-9-23-20/h2-9,14H,10-13H2,1H3,(H,24,29)