ethyl 2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[(1-methyl-4-pyrazolyl)methylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(1-methylpyrazol-4-yl)methylthiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C20H22N4O2S2 MolecularWeight: 414.54428

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=CN(N=C3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=CN(N=C3)C

InChI

InChI=1S/C20H22N4O2S2/c1-3-26-19(25)17-10-16(9-14-7-5-4-6-8-14)28-18(17)23-20(27)21-11-15-12-22-24(2)13-15/h4-8,10,12-13H,3,9,11H2,1-2H3,(H2,21,23,27)