N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide

C26H23BrN4O3S — CID 3288798

About N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 3288798) has the molecular formula C26H23BrN4O3S and a molecular weight of 551.47 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide
• PubChem CID: 3288798
• Molecular Formula: C26H23BrN4O3S
• Molecular Weight: 551.47 g/mol
• Exact Mass: 550.07
• IUPAC Name: N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(CC(=O)c3ccc(Br)cc3)c(C)c2C#N)cc1
• InChI: InChI=1S/C26H23BrN4O3S/c1-15-22(12-24(33)18-4-6-19(27)7-5-18)16(2)29-26(23(15)13-28)35-14-25(34)31-21-10-8-20(9-11-21)30-17(3)32/h4-11H,12,14H2,1-3H3,(H,30,32)(H,31,34)
• InChIKey: BTSFWILYAXYWSX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide?

The IUPAC name of N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide (CID 3288798) is N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide?

The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(CC(=O)c3ccc(Br)cc3)c(C)c2C#N)cc1.

What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide?

The InChIKey is BTSFWILYAXYWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O3S/c1-15-22(12-24(33)18-4-6-19(27)7-5-18)16(2)29-26(23(15)13-28)35-14-25(34)31-21-10-8-20(9-11-21)30-17(3)32/h4-11H,12,14H2,1-3H3,(H,30,32)(H,31,34).

What are the key properties of N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide?

N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 551.47 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 3288798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).