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

Systemtic Name: methyl 3-(4-aminophenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentyl]carbothioylamino]propanoate Openeye Name: methyl 3-(4-aminophenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate CAS Name: 3-(4-aminophenyl)-2-[[[1-(4-methylsulfonylbutyl)cyclopentyl]-sulfanylidenemethyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-(4-aminophenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate Traditional Name: 3-(4-aminophenyl)-2-[[1-(4-mesylbutyl)cyclopentanecarbothioyl]amino]propionic acid methyl ester Formula: C21H32N2O4S2 MolecularWeight: 440.61978

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=C(C=C1)N)NC(=S)C2(CCCC2)CCCCS(=O)(=O)C

Isomeric SMILES

COC(=O)C(CC1=CC=C(C=C1)N)NC(=S)C2(CCCC2)CCCCS(=O)(=O)C

InChI

InChI=1S/C21H32N2O4S2/c1-27-19(24)18(15-16-7-9-17(22)10-8-16)23-20(28)21(11-3-4-12-21)13-5-6-14-29(2,25)26/h7-10,18H,3-6,11-15,22H2,1-2H3,(H,23,28)