ethyl 5-methyl-4-phenyl-2-(pyridin-3-ylmethylcarbamothioylamino)thiophene-3-carboxylate

Systemtic Name: ethyl 5-methyl-4-phenyl-2-(pyridin-3-ylmethylcarbamothioylamino)thiophene-3-carboxylate Openeye Name: ethyl 5-methyl-4-phenyl-2-(3-pyridylmethylcarbamothioylamino)thiophene-3-carboxylate CAS Name: 5-methyl-4-phenyl-2-[[(3-pyridinylmethylamino)-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-methyl-4-phenyl-2-(pyridin-3-ylmethylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 5-methyl-4-phenyl-2-(3-pyridylmethylthiocarbamoylamino)thiophene-3-carboxylic acid ethyl ester Formula: C21H21N3O2S2 MolecularWeight: 411.54034

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NCC3=CN=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NCC3=CN=CC=C3

InChI

InChI=1S/C21H21N3O2S2/c1-3-26-20(25)18-17(16-9-5-4-6-10-16)14(2)28-19(18)24-21(27)23-13-15-8-7-11-22-12-15/h4-12H,3,13H2,1-2H3,(H2,23,24,27)