ethyl 3-azanyl-4-[[3-(imidazol-1-ylmethyl)phenyl]amino]-2-methylsulfanyl-benzoate

Systemtic Name: ethyl 3-azanyl-4-[[3-(imidazol-1-ylmethyl)phenyl]amino]-2-methylsulfanyl-benzoate Openeye Name: ethyl 3-amino-4-[3-(imidazol-1-ylmethyl)anilino]-2-methylsulfanyl-benzoate CAS Name: 3-amino-4-[3-(1-imidazolylmethyl)anilino]-2-(methylthio)benzoic acid ethyl ester IUPAC Name: ethyl 3-amino-4-[3-(imidazol-1-ylmethyl)anilino]-2-methylsulfanylbenzoate Traditional Name: 3-amino-4-[3-(imidazol-1-ylmethyl)anilino]-2-(methylthio)benzoic acid ethyl ester Formula: C20H22N4O2S MolecularWeight: 382.47928

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(C=C1)NC2=CC=CC(=C2)CN3C=CN=C3)N)SC

Isomeric SMILES

CCOC(=O)C1=C(C(=C(C=C1)NC2=CC=CC(=C2)CN3C=CN=C3)N)SC

InChI

InChI=1S/C20H22N4O2S/c1-3-26-20(25)16-7-8-17(18(21)19(16)27-2)23-15-6-4-5-14(11-15)12-24-10-9-22-13-24/h4-11,13,23H,3,12,21H2,1-2H3