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

C23H23N3O5S — CID 2138794

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

2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2138794) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 2138794
• Molecular Formula: C23H23N3O5S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.14
• IUPAC Name: 2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(OC)c(OC)c2)CC(=O)N1
• InChI: InChI=1S/C23H23N3O5S/c1-29-18-7-5-4-6-17(18)25-22(28)13-32-23-16(12-24)15(11-21(27)26-23)14-8-9-19(30-2)20(10-14)31-3/h4-10,15H,11,13H2,1-3H3,(H,25,28)(H,26,27)/t15-/m1/s1
• InChIKey: GVGWGTJKYIRAGN-OAHLLOKOSA-N
• XLogP: 3.42
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 2138794) is 2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(OC)c(OC)c2)CC(=O)N1.

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

The InChIKey is GVGWGTJKYIRAGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-29-18-7-5-4-6-17(18)25-22(28)13-32-23-16(12-24)15(11-21(27)26-23)14-8-9-19(30-2)20(10-14)31-3/h4-10,15H,11,13H2,1-3H3,(H,25,28)(H,26,27)/t15-/m1/s1.

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

2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 453.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2138794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).