4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

C20H17N7O3S — CID 53296371

About 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296371) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53296371
• Molecular Formula: C20H17N7O3S
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.11
• IUPAC Name: 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: Cc1cc(C)cc(NC(=O)CSc2nc(N)c(C#N)c(-c3c([O-])on[n+]3C)c2C#N)c1
• InChI: InChI=1S/C20H17N7O3S/c1-10-4-11(2)6-12(5-10)24-15(28)9-31-19-14(8-22)16(13(7-21)18(23)25-19)17-20(29)30-26-27(17)3/h4-6H,9H2,1-3H3,(H3-,23,24,25,26,28,29)
• InChIKey: GTBLYEMHABZJID-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 168.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296371) is 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is Cc1cc(C)cc(NC(=O)CSc2nc(N)c(C#N)c(-c3c([O-])on[n+]3C)c2C#N)c1.

What is the InChIKey of 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is GTBLYEMHABZJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c1-10-4-11(2)6-12(5-10)24-15(28)9-31-19-14(8-22)16(13(7-21)18(23)25-19)17-20(29)30-26-27(17)3/h4-6H,9H2,1-3H3,(H3-,23,24,25,26,28,29).

What are the key properties of 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 435.47 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).