[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C21H20N2O4S — CID 8836462

About [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 8836462) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
• PubChem CID: 8836462
• Molecular Formula: C21H20N2O4S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.11
• IUPAC Name: [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cccnc2SCc2cc(C)on2)c(C)c1
• InChI: InChI=1S/C21H20N2O4S/c1-13-6-7-17(14(2)9-13)19(24)11-26-21(25)18-5-4-8-22-20(18)28-12-16-10-15(3)27-23-16/h4-10H,11-12H2,1-3H3
• InChIKey: LPVSPIBXEKCYFE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 82.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 8836462) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1ccc(C(=O)COC(=O)c2cccnc2SCc2cc(C)on2)c(C)c1.

What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The InChIKey is LPVSPIBXEKCYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-6-7-17(14(2)9-13)19(24)11-26-21(25)18-5-4-8-22-20(18)28-12-16-10-15(3)27-23-16/h4-10H,11-12H2,1-3H3.

What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 8836462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).