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

Systemtic Name: ethyl (E)-4-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-but-2-enoate Openeye Name: ethyl (E)-4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-but-2-enoate CAS Name: (E)-4-[[[4-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-4-oxo-2-butenoic acid ethyl ester IUPAC Name: ethyl (E)-4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate Traditional Name: (E)-4-[[4-(azepane-1-carbonyl)phenyl]thiocarbamoylamino]-4-keto-but-2-enoic acid ethyl ester Formula: C20H25N3O4S MolecularWeight: 403.4952

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O4S/c1-2-27-18(25)12-11-17(24)22-20(28)21-16-9-7-15(8-10-16)19(26)23-13-5-3-4-6-14-23/h7-12H,2-6,13-14H2,1H3,(H2,21,22,24,28)/b12-11+