ethyl (E)-4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-but-2-enoate

Systemtic Name: ethyl (E)-4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-but-2-enoate Openeye Name: ethyl (E)-4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxo-but-2-enoate CAS Name: (E)-4-[[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]amino]-4-oxo-2-butenoic acid ethyl ester IUPAC Name: ethyl (E)-4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate Traditional Name: (E)-4-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoylamino]-4-keto-but-2-enoic acid ethyl ester Formula: C19H25N3O5S2 MolecularWeight: 439.5489

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC(=O)NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CCOC(=O)/C=C/C(=O)NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C19H25N3O5S2/c1-2-27-18(24)12-11-17(23)21-19(28)20-15-7-9-16(10-8-15)29(25,26)22-13-5-3-4-6-14-22/h7-12H,2-6,13-14H2,1H3,(H2,20,21,23,28)/b12-11+