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

C20H22N4O4S — CID 8807026

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

(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 8807026) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
• PubChem CID: 8807026
• Molecular Formula: C20H22N4O4S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.14
• IUPAC Name: (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)[C@H](C)SC2=C(C#N)C(C)(C)[C@H](C#N)C(=O)N2)cc1OC
• InChI: InChI=1S/C20H22N4O4S/c1-11(17(25)23-12-6-7-15(27-4)16(8-12)28-5)29-19-14(10-22)20(2,3)13(9-21)18(26)24-19/h6-8,11,13H,1-5H3,(H,23,25)(H,24,26)/t11-,13+/m0/s1
• InChIKey: MUFZRFGKPCBBEJ-WCQYABFASA-N
• XLogP: 2.79
• TPSA: 124.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide (CID 8807026) is (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide.

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

The canonical SMILES for (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)[C@H](C)SC2=C(C#N)C(C)(C)[C@H](C#N)C(=O)N2)cc1OC.

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

The InChIKey is MUFZRFGKPCBBEJ-WCQYABFASA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-11(17(25)23-12-6-7-15(27-4)16(8-12)28-5)29-19-14(10-22)20(2,3)13(9-21)18(26)24-19/h6-8,11,13H,1-5H3,(H,23,25)(H,24,26)/t11-,13+/m0/s1.

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

(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 414.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 8807026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).