4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

C20H16ClN7O4S — CID 53295572

About 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53295572) has the molecular formula C20H16ClN7O4S and a molecular weight of 485.91 g/mol. Its IUPAC name is 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53295572
• Molecular Formula: C20H16ClN7O4S
• Molecular Weight: 485.91 g/mol
• Exact Mass: 485.07
• IUPAC Name: 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: COc1ccc(Cl)cc1NC(=O)C(C)Sc1nc(N)c(C#N)c(-c2c([O-])on[n+]2C)c1C#N
• InChI: InChI=1S/C20H16ClN7O4S/c1-9(18(29)25-13-6-10(21)4-5-14(13)31-3)33-19-12(8-23)15(11(7-22)17(24)26-19)16-20(30)32-27-28(16)2/h4-6,9H,1-3H3,(H3-,24,25,26,27,29,30)
• InChIKey: OJFPWNZYPPUGGF-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 177.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.91
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (CID 53295572) is 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is COc1ccc(Cl)cc1NC(=O)C(C)Sc1nc(N)c(C#N)c(-c2c([O-])on[n+]2C)c1C#N.

What is the InChIKey of 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is OJFPWNZYPPUGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O4S/c1-9(18(29)25-13-6-10(21)4-5-14(13)31-3)33-19-12(8-23)15(11(7-22)17(24)26-19)16-20(30)32-27-28(16)2/h4-6,9H,1-3H3,(H3-,24,25,26,27,29,30).

What are the key properties of 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 485.91 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-6-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).