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

Systemtic Name: 3-[3-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylpropanoylamino]-4-chloranyl-benzoic acid Openeye Name: 4-chloro-3-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid CAS Name: 4-chloro-3-[[3-[(4,6-diamino-2-pyrimidinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 4-chloro-3-[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=C1C(=O)O)NC(=O)CCSC2=NC(=CC(=N2)N)N)Cl

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)NC(=O)CCSC2=NC(=CC(=N2)N)N)Cl

InChI

InChI=1S/C14H14ClN5O3S/c15-8-2-1-7(13(22)23)5-9(8)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)