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

Systemtic Name: 2-methoxyethyl 4-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 2-methoxyethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[2-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 2-methoxyethyl ester IUPAC Name: 2-methoxyethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[2-(azepane-1-carbonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid 2-methoxyethyl ester Formula: C21H29N3O5S MolecularWeight: 435.53706

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Descriptors Computed from Structure

Canonical SMILES:

COCCOC(=O)CCC(=O)NC(=S)NC1=CC=CC=C1C(=O)N2CCCCCC2

Isomeric SMILES

COCCOC(=O)CCC(=O)NC(=S)NC1=CC=CC=C1C(=O)N2CCCCCC2

InChI

InChI=1S/C21H29N3O5S/c1-28-14-15-29-19(26)11-10-18(25)23-21(30)22-17-9-5-4-8-16(17)20(27)24-12-6-2-3-7-13-24/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H2,22,23,25,30)