methyl 4-oxidanylidene-4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate

Systemtic Name: methyl 4-oxidanylidene-4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate Openeye Name: methyl 4-oxo-4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate CAS Name: 4-oxo-4-[[[4-(1-pyrrolidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-oxo-4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate Traditional Name: 4-keto-4-[(4-pyrrolidinosulfonylphenyl)thiocarbamoylamino]butyric acid methyl ester Formula: C16H21N3O5S2 MolecularWeight: 399.48504

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC(=O)NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N2CCCC2

Isomeric SMILES

COC(=O)CCC(=O)NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N2CCCC2

InChI

InChI=1S/C16H21N3O5S2/c1-24-15(21)9-8-14(20)18-16(25)17-12-4-6-13(7-5-12)26(22,23)19-10-2-3-11-19/h4-7H,2-3,8-11H2,1H3,(H2,17,18,20,25)