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

C21H18BrN3O2S — CID 3736835

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

2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 3736835) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
• PubChem CID: 3736835
• Molecular Formula: C21H18BrN3O2S
• Molecular Weight: 456.37 g/mol
• Exact Mass: 455.03
• IUPAC Name: 2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSC2=C(C#N)C(c3cccc(Br)c3)CC(=O)N2)cc1
• InChI: InChI=1S/C21H18BrN3O2S/c1-13-5-7-16(8-6-13)24-20(27)12-28-21-18(11-23)17(10-19(26)25-21)14-3-2-4-15(22)9-14/h2-9,17H,10,12H2,1H3,(H,24,27)(H,25,26)
• InChIKey: VANJFMJZLZWIPP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 3736835) is 2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=C(C#N)C(c3cccc(Br)c3)CC(=O)N2)cc1.

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

The InChIKey is VANJFMJZLZWIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-13-5-7-16(8-6-13)24-20(27)12-28-21-18(11-23)17(10-19(26)25-21)14-3-2-4-15(22)9-14/h2-9,17H,10,12H2,1H3,(H,24,27)(H,25,26).

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

2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 456.37 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3736835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).