5-[2-(6-azanyl-3,5-dicyano-pyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-benzoic acid

Systemtic Name: 5-[2-(6-azanyl-3,5-dicyano-pyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-benzoic acid Openeye Name: 5-[[2-[(6-amino-3,5-dicyano-2-pyridyl)sulfanyl]acetyl]amino]-2-chloro-benzoic acid CAS Name: 5-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)thio]-1-oxoethyl]amino]-2-chlorobenzoic acid IUPAC Name: 5-[[2-(6-amino-3,5-dicyanopyridin-2-yl)sulfanylacetyl]amino]-2-chlorobenzoic acid Traditional Name: 5-[[2-[(6-amino-3,5-dicyano-2-pyridyl)thio]acetyl]amino]-2-chloro-benzoic acid Formula: C16H10ClN5O3S MolecularWeight: 387.8003

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H10ClN5O3S/c17-12-2-1-10(4-11(12)16(24)25)21-13(23)7-26-15-9(6-19)3-8(5-18)14(20)22-15/h1-4H,7H2,(H2,20,22)(H,21,23)(H,24,25)