3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-bis(oxidanylidene)-1-phenethyl-pyrrol-3-yl]amino]benzoate

Systemtic Name: 3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-bis(oxidanylidene)-1-phenethyl-pyrrol-3-yl]amino]benzoate Openeye Name: 3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxo-1-phenethyl-pyrrol-3-yl]amino]benzoate CAS Name: 3-[[4-[(4,6-dimethyl-2-pyrimidinyl)thio]-2,5-dioxo-1-phenethyl-3-pyrrolyl]amino]benzoate IUPAC Name: 3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxo-1-phenethylpyrrol-3-yl]amino]benzoate Traditional Name: 3-[[4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,5-diketo-1-phenethyl-3-pyrrolin-3-yl]amino]benzoate Formula: C25H21N4O4S- MolecularWeight: 473.52364

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC2=C(C(=O)N(C2=O)CCC3=CC=CC=C3)NC4=CC=CC(=C4)C(=O)[O-])C

Isomeric SMILES

CC1=CC(=NC(=N1)SC2=C(C(=O)N(C2=O)CCC3=CC=CC=C3)NC4=CC=CC(=C4)C(=O)[O-])C

InChI

InChI=1S/C25H22N4O4S/c1-15-13-16(2)27-25(26-15)34-21-20(28-19-10-6-9-18(14-19)24(32)33)22(30)29(23(21)31)12-11-17-7-4-3-5-8-17/h3-10,13-14,28H,11-12H2,1-2H3,(H,32,33)/p-1