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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(=O)CCSC2=C(C(=C(C(=N2)N)C#N)C3=CSC=C3)C#N

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CCSC2=C(C(=C(C(=N2)N)C#N)C3=CSC=C3)C#N

InChI

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