methyl 5-(phenylmethyl)-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate

Systemtic Name: methyl 5-(phenylmethyl)-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[1-(4-pyridyl)ethylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 5-(phenylmethyl)-2-[[(1-pyridin-4-ylethylamino)-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[1-(4-pyridyl)ethylthiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C21H21N3O2S2 MolecularWeight: 411.54034

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=NC=C1)NC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC(C1=CC=NC=C1)NC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C21H21N3O2S2/c1-14(16-8-10-22-11-9-16)23-21(27)24-19-18(20(25)26-2)13-17(28-19)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H2,23,24,27)