diethyl 5-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

Systemtic Name: diethyl 5-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: diethyl 5-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 5-[[[[1-(1-adamantyl)-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester IUPAC Name: diethyl 5-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[[1-(1-adamantyl)pyrazol-3-yl]thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester Formula: C25H32N4O4S2 MolecularWeight: 516.67598

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H32N4O4S2/c1-4-32-22(30)19-14(3)20(23(31)33-5-2)35-21(19)27-24(34)26-18-6-7-29(28-18)25-11-15-8-16(12-25)10-17(9-15)13-25/h6-7,15-17H,4-5,8-13H2,1-3H3,(H2,26,27,28,34)