[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-[4-(1-azepanyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-[4-(azepan-1-yl)anilino]-2-keto-ethyl] ester Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCCC3

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCCC3

InChI

InChI=1S/C21H25N3O3S/c1-28-20-18(7-6-12-22-20)21(26)27-15-19(25)23-16-8-10-17(11-9-16)24-13-4-2-3-5-14-24/h6-12H,2-5,13-15H2,1H3,(H,23,25)