methyl 3-[(3-bromanyl-4-ethoxy-phenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C)Br

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C)Br

InChI

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