N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C23H22BrN3O2S — CID 126340478

About N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126340478) has the molecular formula C23H22BrN3O2S and a molecular weight of 484.42 g/mol. Its IUPAC name is N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 126340478
• Molecular Formula: C23H22BrN3O2S
• Molecular Weight: 484.42 g/mol
• Exact Mass: 483.06
• IUPAC Name: N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: CCc1cc(Br)cc(C)c1NC(=O)CSC1=C(C#N)[C@@H](c2ccccc2)CC(=O)N1
• InChI: InChI=1S/C23H22BrN3O2S/c1-3-15-10-17(24)9-14(2)22(15)26-21(29)13-30-23-19(12-25)18(11-20(28)27-23)16-7-5-4-6-8-16/h4-10,18H,3,11,13H2,1-2H3,(H,26,29)(H,27,28)/t18-/m1/s1
• InChIKey: KYNFJOOHFJIFJA-GOSISDBHSA-N
• XLogP: 5.03
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126340478) is N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is CCc1cc(Br)cc(C)c1NC(=O)CSC1=C(C#N)[C@@H](c2ccccc2)CC(=O)N1.

What is the InChIKey of N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The InChIKey is KYNFJOOHFJIFJA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22BrN3O2S/c1-3-15-10-17(24)9-14(2)22(15)26-21(29)13-30-23-19(12-25)18(11-20(28)27-23)16-7-5-4-6-8-16/h4-10,18H,3,11,13H2,1-2H3,(H,26,29)(H,27,28)/t18-/m1/s1.

What are the key properties of N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 484.42 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126340478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).