2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide

C26H29N3O2S — CID 32615829

About 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide

2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide (PubChem CID 32615829) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide
• PubChem CID: 32615829
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(Sc2ncccc2C(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C26H29N3O2S/c1-16-9-10-22(18(3)12-16)32-25-21(8-7-11-27-25)26(31)29(6)15-23(30)28-24-19(4)13-17(2)14-20(24)5/h7-14H,15H2,1-6H3,(H,28,30)
• InChIKey: BHOUYARQXUIFSB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide (CID 32615829) is 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide is Cc1ccc(Sc2ncccc2C(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide?

The InChIKey is BHOUYARQXUIFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-16-9-10-22(18(3)12-16)32-25-21(8-7-11-27-25)26(31)29(6)15-23(30)28-24-19(4)13-17(2)14-20(24)5/h7-14H,15H2,1-6H3,(H,28,30).

What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide?

2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 32615829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).