2-methoxyethyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 2-methoxyethyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 2-methoxyethyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 2-methoxyethyl ester IUPAC Name: 2-methoxyethyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid 2-methoxyethyl ester Formula: C20H29N3O6S2 MolecularWeight: 471.59076

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Descriptors Computed from Structure

Canonical SMILES:

COCCOC(=O)CCC(=O)NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

COCCOC(=O)CCC(=O)NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C20H29N3O6S2/c1-28-14-15-29-19(25)11-10-18(24)22-20(30)21-16-6-8-17(9-7-16)31(26,27)23-12-4-2-3-5-13-23/h6-9H,2-5,10-15H2,1H3,(H2,21,22,24,30)