3-[2-[[6-methyl-4-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-2-yl]sulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 3-[2-[[6-methyl-4-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-2-yl]sulfanyl]ethanoylamino]benzoic acid Openeye Name: 3-[[2-[(5-benzyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 3-[[2-[[6-methyl-4-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-[[2-[(5-benzyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 3-[[2-[(5-benzyl-4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid Formula: C21H19N3O4S MolecularWeight: 409.45826

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N=C(N1)SCC(=O)NC2=CC=CC(=C2)C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=O)N=C(N1)SCC(=O)NC2=CC=CC(=C2)C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C21H19N3O4S/c1-13-17(10-14-6-3-2-4-7-14)19(26)24-21(22-13)29-12-18(25)23-16-9-5-8-15(11-16)20(27)28/h2-9,11H,10,12H2,1H3,(H,23,25)(H,27,28)(H,22,24,26)