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

Systemtic Name: methyl 5-[2-(1-adamantyl)ethanoylcarbamothioylamino]-4-cyano-3-methyl-thiophene-2-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C21H25N3O3S2 MolecularWeight: 431.5715

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C#N)NC(=S)NC(=O)CC23CC4CC(C2)CC(C4)C3)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C#N)NC(=S)NC(=O)CC23CC4CC(C2)CC(C4)C3)C(=O)OC

InChI

InChI=1S/C21H25N3O3S2/c1-11-15(10-22)18(29-17(11)19(26)27-2)24-20(28)23-16(25)9-21-6-12-3-13(7-21)5-14(4-12)8-21/h12-14H,3-9H2,1-2H3,(H2,23,24,25,28)