2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide

C22H19BrN4O4S — CID 126085637

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide (PubChem CID 126085637) has the molecular formula C22H19BrN4O4S and a molecular weight of 515.39 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide
• PubChem CID: 126085637
• Molecular Formula: C22H19BrN4O4S
• Molecular Weight: 515.39 g/mol
• Exact Mass: 514.03
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(Sc3ccccc3)o2)c1C#N
• InChI: InChI=1S/C22H19BrN4O4S/c1-14-21(23)18(12-29-2)17(10-24)22(26-14)30-13-19(28)27-25-11-15-8-9-20(31-15)32-16-6-4-3-5-7-16/h3-9,11H,12-13H2,1-2H3,(H,27,28)/b25-11+
• InChIKey: JDFOTRRQNRJUFQ-OPEKNORGSA-N
• XLogP: 4.44
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide (CID 126085637) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(Sc3ccccc3)o2)c1C#N.

What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide?

The InChIKey is JDFOTRRQNRJUFQ-OPEKNORGSA-N. The full InChI is InChI=1S/C22H19BrN4O4S/c1-14-21(23)18(12-29-2)17(10-24)22(26-14)30-13-19(28)27-25-11-15-8-9-20(31-15)32-16-6-4-3-5-7-16/h3-9,11H,12-13H2,1-2H3,(H,27,28)/b25-11+.

What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide?

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide has a molecular weight of 515.39 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 126085637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).