methyl 3-[(5-bromanyl-2-methoxy-3-methyl-phenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

Systemtic Name: methyl 3-[(5-bromanyl-2-methoxy-3-methyl-phenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Openeye Name: methyl 3-[(5-bromo-2-methoxy-3-methyl-benzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 3-[[[[(5-bromo-2-methoxy-3-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Traditional Name: 3-[(5-bromo-2-methoxy-3-methyl-benzoyl)thiocarbamoylamino]-4-(4-methylpiperazino)benzoic acid methyl ester Formula: C23H27BrN4O4S MolecularWeight: 535.45388

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)Br)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C)OC

Isomeric SMILES

CC1=C(C(=CC(=C1)Br)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C)OC

InChI

InChI=1S/C23H27BrN4O4S/c1-14-11-16(24)13-17(20(14)31-3)21(29)26-23(33)25-18-12-15(22(30)32-4)5-6-19(18)28-9-7-27(2)8-10-28/h5-6,11-13H,7-10H2,1-4H3,(H2,25,26,29,33)