methyl 2-[[1-(4-methylsulfonylbutyl)cyclobutyl]carbothioylamino]-3-(4-nitrophenyl)propanoate

Systemtic Name: methyl 2-[[1-(4-methylsulfonylbutyl)cyclobutyl]carbothioylamino]-3-(4-nitrophenyl)propanoate Openeye Name: methyl 2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate CAS Name: 2-[[[1-(4-methylsulfonylbutyl)cyclobutyl]-sulfanylidenemethyl]amino]-3-(4-nitrophenyl)propanoic acid methyl ester IUPAC Name: methyl 2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate Traditional Name: 2-[[1-(4-mesylbutyl)cyclobutanecarbothioyl]amino]-3-(4-nitrophenyl)propionic acid methyl ester Formula: C20H28N2O6S2 MolecularWeight: 456.57612

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=S)C2(CCC2)CCCCS(=O)(=O)C

Isomeric SMILES

COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=S)C2(CCC2)CCCCS(=O)(=O)C

InChI

InChI=1S/C20H28N2O6S2/c1-28-18(23)17(14-15-6-8-16(9-7-15)22(24)25)21-19(29)20(11-5-12-20)10-3-4-13-30(2,26)27/h6-9,17H,3-5,10-14H2,1-2H3,(H,21,29)