2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide

C21H24N4O2S — CID 8806834

About 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide

2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide (PubChem CID 8806834) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
• PubChem CID: 8806834
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
• SMILES: CCc1ccc([C@@H](C)NC(=O)CSC2=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N2)cc1
• InChI: InChI=1S/C21H24N4O2S/c1-5-14-6-8-15(9-7-14)13(2)24-18(26)12-28-20-17(11-23)21(3,4)16(10-22)19(27)25-20/h6-9,13,16H,5,12H2,1-4H3,(H,24,26)(H,25,27)/t13-,16+/m1/s1
• InChIKey: RYMRNYAVSOXACJ-CJNGLKHVSA-N
• XLogP: 3.19
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide?

The IUPAC name of 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide (CID 8806834) is 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide is CCc1ccc([C@@H](C)NC(=O)CSC2=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N2)cc1.

What is the InChIKey of 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide?

The InChIKey is RYMRNYAVSOXACJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-5-14-6-8-15(9-7-14)13(2)24-18(26)12-28-20-17(11-23)21(3,4)16(10-22)19(27)25-20/h6-9,13,16H,5,12H2,1-4H3,(H,24,26)(H,25,27)/t13-,16+/m1/s1.

What are the key properties of 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide?

2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 8806834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).