2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide

C22H18BrN3O2S — CID 46485325

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide (PubChem CID 46485325) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
• PubChem CID: 46485325
• Molecular Formula: C22H18BrN3O2S
• Molecular Weight: 468.38 g/mol
• Exact Mass: 467.03
• IUPAC Name: 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
• SMILES: Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CSc1ccc(Br)cc1C
• InChI: InChI=1S/C22H18BrN3O2S/c1-14-11-18(28-22-16(12-24)4-3-9-25-22)6-7-19(14)26-21(27)13-29-20-8-5-17(23)10-15(20)2/h3-11H,13H2,1-2H3,(H,26,27)
• InChIKey: USFCUKPSPWLAEK-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.38
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide?

The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide (CID 46485325) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide.

What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide?

The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CSc1ccc(Br)cc1C.

What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide?

The InChIKey is USFCUKPSPWLAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-14-11-18(28-22-16(12-24)4-3-9-25-22)6-7-19(14)26-21(27)13-29-20-8-5-17(23)10-15(20)2/h3-11H,13H2,1-2H3,(H,26,27).

What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide?

2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide has a molecular weight of 468.38 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide is sourced from PubChem (CID 46485325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).