5-[2-(4-azanyl-5-cyano-pyrimidin-2-yl)sulfanylethanoylamino]-2-chloranyl-benzoic acid

Systemtic Name: 5-[2-(4-azanyl-5-cyano-pyrimidin-2-yl)sulfanylethanoylamino]-2-chloranyl-benzoic acid Openeye Name: 5-[[2-(4-amino-5-cyano-pyrimidin-2-yl)sulfanylacetyl]amino]-2-chloro-benzoic acid CAS Name: 5-[[2-[(4-amino-5-cyano-2-pyrimidinyl)thio]-1-oxoethyl]amino]-2-chlorobenzoic acid IUPAC Name: 5-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-2-chlorobenzoic acid Traditional Name: 5-[[2-[(4-amino-5-cyano-pyrimidin-2-yl)thio]acetyl]amino]-2-chloro-benzoic acid Formula: C14H10ClN5O3S MolecularWeight: 363.7789

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CSC2=NC=C(C(=N2)N)C#N)C(=O)O)Cl

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CSC2=NC=C(C(=N2)N)C#N)C(=O)O)Cl

InChI

InChI=1S/C14H10ClN5O3S/c15-10-2-1-8(3-9(10)13(22)23)19-11(21)6-24-14-18-5-7(4-16)12(17)20-14/h1-3,5H,6H2,(H,19,21)(H,22,23)(H2,17,18,20)