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

Systemtic Name: methyl 2-[[1-(4-methylsulfonylbutyl)cyclopentyl]carbothioylamino]-3-(4-nitrophenyl)propanoate Openeye Name: methyl 2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate CAS Name: 2-[[[1-(4-methylsulfonylbutyl)cyclopentyl]-sulfanylidenemethyl]amino]-3-(4-nitrophenyl)propanoic acid methyl ester IUPAC Name: methyl 2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate Traditional Name: 2-[[1-(4-mesylbutyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propionic acid methyl ester Formula: C21H30N2O6S2 MolecularWeight: 470.6027

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=S)C2(CCCC2)CCCCS(=O)(=O)C

Isomeric SMILES

COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=S)C2(CCCC2)CCCCS(=O)(=O)C

InChI

InChI=1S/C21H30N2O6S2/c1-29-19(24)18(15-16-7-9-17(10-8-16)23(25)26)22-20(30)21(11-3-4-12-21)13-5-6-14-31(2,27)28/h7-10,18H,3-6,11-15H2,1-2H3,(H,22,30)