ethyl 5-(phenylmethyl)-2-[(pyridin-4-ylcarbonylamino)carbamothioylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 5-(phenylmethyl)-2-[(pyridin-4-ylcarbonylamino)carbamothioylamino]thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[[oxo(pyridin-4-yl)methyl]hydrazo]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-(isonicotinamidothiocarbamoylamino)thiophene-3-carboxylic acid ethyl ester Formula: C21H20N4O3S2 MolecularWeight: 440.5385

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N4O3S2/c1-2-28-20(27)17-13-16(12-14-6-4-3-5-7-14)30-19(17)23-21(29)25-24-18(26)15-8-10-22-11-9-15/h3-11,13H,2,12H2,1H3,(H,24,26)(H2,23,25,29)