methyl 4-[[2-[[2-(azepan-1-yl)-2-thiophen-3-yl-ethyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoate

Systemtic Name: methyl 4-[[2-[[2-(azepan-1-yl)-2-thiophen-3-yl-ethyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoate Openeye Name: methyl 4-[[2-[[2-(azepan-1-yl)-2-(3-thienyl)ethyl]amino]-2-oxo-acetyl]amino]benzoate CAS Name: 4-[[2-[[2-(1-azepanyl)-2-(3-thiophenyl)ethyl]amino]-1,2-dioxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]amino]-2-oxoacetyl]amino]benzoate Traditional Name: 4-[[2-[[2-(azepan-1-yl)-2-(3-thienyl)ethyl]amino]-2-keto-acetyl]amino]benzoic acid methyl ester Formula: C22H27N3O4S MolecularWeight: 429.53248

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NCC(C2=CSC=C2)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NCC(C2=CSC=C2)N3CCCCCC3

InChI

InChI=1S/C22H27N3O4S/c1-29-22(28)16-6-8-18(9-7-16)24-21(27)20(26)23-14-19(17-10-13-30-15-17)25-11-4-2-3-5-12-25/h6-10,13,15,19H,2-5,11-12,14H2,1H3,(H,23,26)(H,24,27)