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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC(=O)NC(=S)NC1=CC=CC=C1C(=O)N2CCCCCC2

Isomeric SMILES

CCOC(=O)/C=C/C(=O)NC(=S)NC1=CC=CC=C1C(=O)N2CCCCCC2

InChI

InChI=1S/C20H25N3O4S/c1-2-27-18(25)12-11-17(24)22-20(28)21-16-10-6-5-9-15(16)19(26)23-13-7-3-4-8-14-23/h5-6,9-12H,2-4,7-8,13-14H2,1H3,(H2,21,22,24,28)/b12-11+