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

Systemtic Name: 2-chloranyl-4-[2-[[6-methyl-4-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-2-yl]sulfanyl]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[(5-benzyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-chloro-benzoic acid CAS Name: 2-chloro-4-[[2-[[6-methyl-4-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-[(5-benzyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid Traditional Name: 4-[[2-[(5-benzyl-4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetyl]amino]-2-chloro-benzoic acid Formula: C21H18ClN3O4S MolecularWeight: 443.90332

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18ClN3O4S/c1-12-16(9-13-5-3-2-4-6-13)19(27)25-21(23-12)30-11-18(26)24-14-7-8-15(20(28)29)17(22)10-14/h2-8,10H,9,11H2,1H3,(H,24,26)(H,28,29)(H,23,25,27)