2-[2-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]pyrimidin-4-yl]sulfanylbenzoic acid

Systemtic Name: 2-[2-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]pyrimidin-4-yl]sulfanylbenzoic acid Openeye Name: 2-[2-[[6-(trioxidanylsulfanyl)-1-naphthyl]amino]pyrimidin-4-yl]sulfanylbenzoic acid CAS Name: 2-[[2-[[6-(trioxidanylthio)-1-naphthalenyl]amino]-4-pyrimidinyl]thio]benzoic acid IUPAC Name: 2-[2-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]pyrimidin-4-yl]sulfanylbenzoic acid Traditional Name: 2-[[2-[[6-(trioxidanylthio)-1-naphthyl]amino]pyrimidin-4-yl]thio]benzoic acid Formula: C21H15N3O5S2 MolecularWeight: 453.4909

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)O)SC2=NC(=NC=C2)NC3=CC=CC4=C3C=CC(=C4)SOOO

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)O)SC2=NC(=NC=C2)NC3=CC=CC4=C3C=CC(=C4)SOOO

InChI

InChI=1S/C21H15N3O5S2/c25-20(26)16-5-1-2-7-18(16)30-19-10-11-22-21(24-19)23-17-6-3-4-13-12-14(31-29-28-27)8-9-15(13)17/h1-12,27H,(H,25,26)(H,22,23,24)