ethyl 2-[(4-methylpyridin-2-yl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4-methylpyridin-2-yl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(4-methyl-2-pyridyl)carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[(4-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(4-methylpyridin-2-yl)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4-methyl-2-pyridyl)thiocarbamoylamino]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(=C1)CC2=CC=CC=C2)NC(=S)NC3=NC=CC(=C3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=NC=CC(=C3)C

InChI

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