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

Systemtic Name: dimethyl 5-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: dimethyl 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 dimethyl ester IUPAC Name: dimethyl 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 dimethyl ester Formula: C23H28N4O4S2 MolecularWeight: 488.62282

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4)C(=O)OC

InChI

InChI=1S/C23H28N4O4S2/c1-12-17(20(28)30-2)19(33-18(12)21(29)31-3)25-22(32)24-16-4-5-27(26-16)23-9-13-6-14(10-23)8-15(7-13)11-23/h4-5,13-15H,6-11H2,1-3H3,(H2,24,25,26,32)