dimethyl 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]thiophene-2,4-dicarboxylate

Systemtic Name: dimethyl 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]thiophene-2,4-dicarboxylate Openeye Name: dimethyl 3-methyl-5-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate CAS Name: 3-methyl-5-[[[4-(2-pyrimidinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]thiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 3-methyl-5-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate Traditional Name: 3-methyl-5-[[4-(2-pyrimidyl)piperazine-1-carbothioyl]amino]thiophene-2,4-dicarboxylic acid dimethyl ester Formula: C18H21N5O4S2 MolecularWeight: 435.52044

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C3=NC=CC=N3)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C3=NC=CC=N3)C(=O)OC

InChI

InChI=1S/C18H21N5O4S2/c1-11-12(15(24)26-2)14(29-13(11)16(25)27-3)21-18(28)23-9-7-22(8-10-23)17-19-5-4-6-20-17/h4-6H,7-10H2,1-3H3,(H,21,28)