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

Systemtic Name: methyl 2-[3-(4-chloranylpyrazol-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C20H21ClN4O2S2 MolecularWeight: 448.98934

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21ClN4O2S2/c1-27-19(26)17-11-16(10-14-6-3-2-4-7-14)29-18(17)24-20(28)22-8-5-9-25-13-15(21)12-23-25/h2-4,6-7,11-13H,5,8-10H2,1H3,(H2,22,24,28)