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

C21H16Cl3N3O3S — CID 126322470

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

2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 126322470) has the molecular formula C21H16Cl3N3O3S and a molecular weight of 496.80 g/mol. Its IUPAC name is 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 126322470
• Molecular Formula: C21H16Cl3N3O3S
• Molecular Weight: 496.80 g/mol
• Exact Mass: 495.00
• IUPAC Name: 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
• SMILES: COc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(Cl)c(Cl)c3)=C2C#N)cc1Cl
• InChI: InChI=1S/C21H16Cl3N3O3S/c1-30-18-5-2-11(6-17(18)24)13-8-19(28)27-21(14(13)9-25)31-10-20(29)26-12-3-4-15(22)16(23)7-12/h2-7,13H,8,10H2,1H3,(H,26,29)(H,27,28)/t13-/m0/s1
• InChIKey: MDFATWYFIUDYPI-ZDUSSCGKSA-N
• XLogP: 5.37
• 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	496.80
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 126322470) is 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is COc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(Cl)c(Cl)c3)=C2C#N)cc1Cl.

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

The InChIKey is MDFATWYFIUDYPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16Cl3N3O3S/c1-30-18-5-2-11(6-17(18)24)13-8-19(28)27-21(14(13)9-25)31-10-20(29)26-12-3-4-15(22)16(23)7-12/h2-7,13H,8,10H2,1H3,(H,26,29)(H,27,28)/t13-/m0/s1.

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

2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 496.80 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 126322470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).