3-[3-(6-azanyl-3,5-dicyano-4-thiophen-3-yl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid

Systemtic Name: 3-[3-(6-azanyl-3,5-dicyano-4-thiophen-3-yl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[3-[[6-amino-3,5-dicyano-4-(3-thienyl)-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[3-[[6-amino-3,5-dicyano-4-(3-thiophenyl)-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[3-(6-amino-3,5-dicyano-4-thiophen-3-ylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[3-[[6-amino-3,5-dicyano-4-(3-thienyl)-2-pyridyl]thio]propanoylamino]benzoic acid Formula: C21H15N5O3S2 MolecularWeight: 449.5055

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=O)CCSC2=C(C(=C(C(=N2)N)C#N)C3=CSC=C3)C#N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=O)CCSC2=C(C(=C(C(=N2)N)C#N)C3=CSC=C3)C#N)C(=O)O

InChI

InChI=1S/C21H15N5O3S2/c22-9-15-18(13-4-6-30-11-13)16(10-23)20(26-19(15)24)31-7-5-17(27)25-14-3-1-2-12(8-14)21(28)29/h1-4,6,8,11H,5,7H2,(H2,24,26)(H,25,27)(H,28,29)