methyl 2-[(2-ethylpyrazol-3-yl)methylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC=N1)CNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CCN1C(=CC=N1)CNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

InChI

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