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

C23H22BrN3O3S — CID 126333593

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

N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126333593) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 126333593
• Molecular Formula: C23H22BrN3O3S
• Molecular Weight: 500.42 g/mol
• Exact Mass: 499.06
• IUPAC Name: N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: COc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3c(C)cc(Br)cc3C)=C2C#N)cc1
• InChI: InChI=1S/C23H22BrN3O3S/c1-13-8-16(24)9-14(2)22(13)26-21(29)12-31-23-19(11-25)18(10-20(28)27-23)15-4-6-17(30-3)7-5-15/h4-9,18H,10,12H2,1-3H3,(H,26,29)(H,27,28)/t18-/m1/s1
• InChIKey: UDLJHIUJBNXGPN-GOSISDBHSA-N
• XLogP: 4.79
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126333593) is N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is COc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3c(C)cc(Br)cc3C)=C2C#N)cc1.

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

The InChIKey is UDLJHIUJBNXGPN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-13-8-16(24)9-14(2)22(13)26-21(29)12-31-23-19(11-25)18(10-20(28)27-23)15-4-6-17(30-3)7-5-15/h4-9,18H,10,12H2,1-3H3,(H,26,29)(H,27,28)/t18-/m1/s1.

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

N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 500.42 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126333593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).