ethyl 5-(phenylmethyl)-2-(3-pyrazol-1-ylpropylcarbamothioylamino)thiophene-3-carboxylate

Systemtic Name: ethyl 5-(phenylmethyl)-2-(3-pyrazol-1-ylpropylcarbamothioylamino)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-(3-pyrazol-1-ylpropylcarbamothioylamino)thiophene-3-carboxylate CAS Name: 5-(phenylmethyl)-2-[[[3-(1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-(3-pyrazol-1-ylpropylcarbamothioylamino)thiophene-3-carboxylate Traditional Name: 5-benzyl-2-(3-pyrazol-1-ylpropylthiocarbamoylamino)thiophene-3-carboxylic acid ethyl ester Formula: C21H24N4O2S2 MolecularWeight: 428.57086

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCCN3C=CC=N3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCCN3C=CC=N3

InChI

InChI=1S/C21H24N4O2S2/c1-2-27-20(26)18-15-17(14-16-8-4-3-5-9-16)29-19(18)24-21(28)22-10-6-12-25-13-7-11-23-25/h3-5,7-9,11,13,15H,2,6,10,12,14H2,1H3,(H2,22,24,28)