(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate

C20H17N7O3S — CID 53295892

About (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate

(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53295892) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

• Compound Name: (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
• PubChem CID: 53295892
• Molecular Formula: C20H17N7O3S
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.11
• IUPAC Name: (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
• SMILES: COCC[n+]1cc(/N=C(/[O-])CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)on1
• InChI: InChI=1S/C20H17N7O3S/c1-29-8-7-27-11-17(30-26-27)24-16(28)12-31-20-15(10-22)18(13-5-3-2-4-6-13)14(9-21)19(23)25-20/h2-6,11H,7-8,12H2,1H3,(H2-,23,24,25,26,28)
• InChIKey: GADKGLHUMNCOOU-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 161.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?

The IUPAC name of (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (CID 53295892) is (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate.

What is the SMILES notation for (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?

The canonical SMILES for (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate is COCC[n+]1cc(/N=C(/[O-])CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)on1.

What is the InChIKey of (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?

The InChIKey is GADKGLHUMNCOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c1-29-8-7-27-11-17(30-26-27)24-16(28)12-31-20-15(10-22)18(13-5-3-2-4-6-13)14(9-21)19(23)25-20/h2-6,11H,7-8,12H2,1H3,(H2-,23,24,25,26,28).

What are the key properties of (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?

(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 435.47 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53295892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).