methyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-ethyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-ethyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-ethyl-thiophene-3-carboxylate CAS Name: 2-[[[[1-(1-adamantyl)-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-5-ethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate Traditional Name: 2-[[1-(1-adamantyl)pyrazol-3-yl]thiocarbamoylamino]-5-ethyl-thiophene-3-carboxylic acid methyl ester Formula: C22H28N4O2S2 MolecularWeight: 444.61332

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(S1)NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4)C(=O)OC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4)C(=O)OC

InChI

InChI=1S/C22H28N4O2S2/c1-3-16-9-17(20(27)28-2)19(30-16)24-21(29)23-18-4-5-26(25-18)22-10-13-6-14(11-22)8-15(7-13)12-22/h4-5,9,13-15H,3,6-8,10-12H2,1-2H3,(H2,23,24,25,29)