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

Systemtic Name: methyl 2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[3-(2-oxo-1-pyrrolidinyl)propylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[3-(2-ketopyrrolidino)propylthiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C21H25N3O3S2 MolecularWeight: 431.5715

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCCN3CCCC3=O

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCCN3CCCC3=O

InChI

InChI=1S/C21H25N3O3S2/c1-27-20(26)17-14-16(13-15-7-3-2-4-8-15)29-19(17)23-21(28)22-10-6-12-24-11-5-9-18(24)25/h2-4,7-8,14H,5-6,9-13H2,1H3,(H2,22,23,28)