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

Systemtic Name: 2-methoxyethyl 4-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 2-methoxyethyl 4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 2-methoxyethyl ester IUPAC Name: 2-methoxyethyl 4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(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=C(C=C1)C(=O)N2CCCCCC2

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3O5S/c1-28-14-15-29-19(26)11-10-18(25)23-21(30)22-17-8-6-16(7-9-17)20(27)24-12-4-2-3-5-13-24/h6-9H,2-5,10-15H2,1H3,(H2,22,23,25,30)