2-azanyl-4-(4-hydroxyphenyl)-6-phenacylsulfanyl-pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-azanyl-4-(4-hydroxyphenyl)-6-phenacylsulfanyl-pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanyl-pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-amino-4-(4-hydroxyphenyl)-6-(phenacylthio)pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-amino-4-(4-hydroxyphenyl)-6-(phenacylthio)pyridin-1-ium-3,5-dicarbonitrile Formula: C21H15N4O2S+ MolecularWeight: 387.4344

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)CSC2=C(C(=C(C(=[NH+]2)N)C#N)C3=CC=C(C=C3)O)C#N

Isomeric SMILES

C1=CC=C(C=C1)C(=O)CSC2=C(C(=C(C(=[NH+]2)N)C#N)C3=CC=C(C=C3)O)C#N

InChI

InChI=1S/C21H14N4O2S/c22-10-16-19(14-6-8-15(26)9-7-14)17(11-23)21(25-20(16)24)28-12-18(27)13-4-2-1-3-5-13/h1-9,26H,12H2,(H2,24,25)/p+1