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

C24H24ClN3O5S — CID 41154295

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

N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 41154295) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 41154295
• Molecular Formula: C24H24ClN3O5S
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.11
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: COc1cc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(C)c(Cl)c3)=C2C#N)cc(OC)c1OC
• InChI: InChI=1S/C24H24ClN3O5S/c1-13-5-6-15(9-18(13)25)27-22(30)12-34-24-17(11-26)16(10-21(29)28-24)14-7-19(31-2)23(33-4)20(8-14)32-3/h5-9,16H,10,12H2,1-4H3,(H,27,30)(H,28,29)/t16-/m0/s1
• InChIKey: PSWLFGCBCSDYTI-INIZCTEOSA-N
• XLogP: 4.38
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 41154295) is N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is COc1cc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(C)c(Cl)c3)=C2C#N)cc(OC)c1OC.

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

The InChIKey is PSWLFGCBCSDYTI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c1-13-5-6-15(9-18(13)25)27-22(30)12-34-24-17(11-26)16(10-21(29)28-24)14-7-19(31-2)23(33-4)20(8-14)32-3/h5-9,16H,10,12H2,1-4H3,(H,27,30)(H,28,29)/t16-/m0/s1.

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

N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 501.99 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 41154295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).