5-[3-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylpropanoylamino]-2-chloranyl-benzoic acid

Systemtic Name: 5-[3-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylpropanoylamino]-2-chloranyl-benzoic acid Openeye Name: 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid CAS Name: 2-chloro-5-[[3-[(4,6-diamino-2-pyrimidinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 2-chloro-5-[3-[(4,6-diaminopyrimidin-2-yl)thio]propanoylamino]benzoic acid Formula: C14H14ClN5O3S MolecularWeight: 367.81066

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CCSC2=NC(=CC(=N2)N)N)C(=O)O)Cl

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CCSC2=NC(=CC(=N2)N)N)C(=O)O)Cl

InChI

InChI=1S/C14H14ClN5O3S/c15-9-2-1-7(5-8(9)13(22)23)18-12(21)3-4-24-14-19-10(16)6-11(17)20-14/h1-2,5-6H,3-4H2,(H,18,21)(H,22,23)(H4,16,17,19,20)