ethyl 5-[2-(1-adamantyl)ethanoylcarbamothioylamino]-4-cyano-3-methyl-thiophene-2-carboxylate

Systemtic Name: ethyl 5-[2-(1-adamantyl)ethanoylcarbamothioylamino]-4-cyano-3-methyl-thiophene-2-carboxylate Openeye Name: ethyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methyl-thiophene-2-carboxylate CAS Name: 5-[[[[2-(1-adamantyl)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]-4-cyano-3-methyl-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate Traditional Name: 5-[[2-(1-adamantyl)acetyl]thiocarbamoylamino]-4-cyano-3-methyl-thiophene-2-carboxylic acid ethyl ester Formula: C22H27N3O3S2 MolecularWeight: 445.59808

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=S)NC(=O)CC23CC4CC(C2)CC(C4)C3)C#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=S)NC(=O)CC23CC4CC(C2)CC(C4)C3)C#N)C

InChI

InChI=1S/C22H27N3O3S2/c1-3-28-20(27)18-12(2)16(11-23)19(30-18)25-21(29)24-17(26)10-22-7-13-4-14(8-22)6-15(5-13)9-22/h13-15H,3-10H2,1-2H3,(H2,24,25,26,29)