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

C19H20N4O3S — CID 25402033

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

(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 25402033) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
• PubChem CID: 25402033
• Molecular Formula: C19H20N4O3S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.13
• IUPAC Name: (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)[C@H](C)SC2=C(C#N)C(C)(C)[C@H](C#N)C(=O)N2)cc1
• InChI: InChI=1S/C19H20N4O3S/c1-11(16(24)22-12-5-7-13(26-4)8-6-12)27-18-15(10-21)19(2,3)14(9-20)17(25)23-18/h5-8,11,14H,1-4H3,(H,22,24)(H,23,25)/t11-,14+/m0/s1
• InChIKey: VYKGLLQMYWSPPX-SMDDNHRTSA-N
• XLogP: 2.79
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methoxyphenyl)propanamide?

The IUPAC name of (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 25402033) is (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)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-(4-methoxyphenyl)propanamide?

The canonical SMILES for (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)[C@H](C)SC2=C(C#N)C(C)(C)[C@H](C#N)C(=O)N2)cc1.

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

The InChIKey is VYKGLLQMYWSPPX-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-11(16(24)22-12-5-7-13(26-4)8-6-12)27-18-15(10-21)19(2,3)14(9-20)17(25)23-18/h5-8,11,14H,1-4H3,(H,22,24)(H,23,25)/t11-,14+/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-(4-methoxyphenyl)propanamide?

(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 384.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 25402033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).