ethyl 3-azanyl-4-[[3-(4-methylpiperazin-1-yl)phenyl]amino]-2-methylsulfanyl-benzoate

Systemtic Name: ethyl 3-azanyl-4-[[3-(4-methylpiperazin-1-yl)phenyl]amino]-2-methylsulfanyl-benzoate Openeye Name: ethyl 3-amino-4-[3-(4-methylpiperazin-1-yl)anilino]-2-methylsulfanyl-benzoate CAS Name: 3-amino-4-[3-(4-methyl-1-piperazinyl)anilino]-2-(methylthio)benzoic acid ethyl ester IUPAC Name: ethyl 3-amino-4-[3-(4-methylpiperazin-1-yl)anilino]-2-methylsulfanylbenzoate Traditional Name: 3-amino-4-[3-(4-methylpiperazino)anilino]-2-(methylthio)benzoic acid ethyl ester Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(C=C1)NC2=CC=CC(=C2)N3CCN(CC3)C)N)SC

Isomeric SMILES

CCOC(=O)C1=C(C(=C(C=C1)NC2=CC=CC(=C2)N3CCN(CC3)C)N)SC

InChI

InChI=1S/C21H28N4O2S/c1-4-27-21(26)17-8-9-18(19(22)20(17)28-3)23-15-6-5-7-16(14-15)25-12-10-24(2)11-13-25/h5-9,14,23H,4,10-13,22H2,1-3H3