methyl 4-[(2-oxidanyl-5-pyrrolidin-1-ylsulfonyl-phenyl)carbamothioylamino]butanoate

Systemtic Name: methyl 4-[(2-oxidanyl-5-pyrrolidin-1-ylsulfonyl-phenyl)carbamothioylamino]butanoate Openeye Name: methyl 4-[(2-hydroxy-5-pyrrolidin-1-ylsulfonyl-phenyl)carbamothioylamino]butanoate CAS Name: 4-[[[2-hydroxy-5-(1-pyrrolidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate Traditional Name: 4-[(2-hydroxy-5-pyrrolidinosulfonyl-phenyl)thiocarbamoylamino]butyric acid methyl ester Formula: C16H23N3O5S2 MolecularWeight: 401.50092

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NC1=C(C=CC(=C1)S(=O)(=O)N2CCCC2)O

Isomeric SMILES

COC(=O)CCCNC(=S)NC1=C(C=CC(=C1)S(=O)(=O)N2CCCC2)O

InChI

InChI=1S/C16H23N3O5S2/c1-24-15(21)5-4-8-17-16(25)18-13-11-12(6-7-14(13)20)26(22,23)19-9-2-3-10-19/h6-7,11,20H,2-5,8-10H2,1H3,(H2,17,18,25)