ethyl 2-[3-(4-chloranylpyrazol-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[3-(4-chloranylpyrazol-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[3-(4-chloropyrazol-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[3-(4-chloro-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[3-(4-chloropyrazol-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[3-(4-chloropyrazol-1-yl)propylthiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C21H23ClN4O2S2 MolecularWeight: 463.01592

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23ClN4O2S2/c1-2-28-20(27)18-12-17(11-15-7-4-3-5-8-15)30-19(18)25-21(29)23-9-6-10-26-14-16(22)13-24-26/h3-5,7-8,12-14H,2,6,9-11H2,1H3,(H2,23,25,29)