[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

C22H23N3O5S — CID 18893771

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (PubChem CID 18893771) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
• PubChem CID: 18893771
• Molecular Formula: C22H23N3O5S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.14
• IUPAC Name: [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
• SMILES: CCc1cccc(C)c1NC(=O)COC(=O)c1cccnc1SC1CC(=O)N(C)C1=O
• InChI: InChI=1S/C22H23N3O5S/c1-4-14-8-5-7-13(2)19(14)24-17(26)12-30-22(29)15-9-6-10-23-20(15)31-16-11-18(27)25(3)21(16)28/h5-10,16H,4,11-12H2,1-3H3,(H,24,26)
• InChIKey: HCJKXJKUYPXYPH-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?

The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (CID 18893771) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.

What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?

The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is CCc1cccc(C)c1NC(=O)COC(=O)c1cccnc1SC1CC(=O)N(C)C1=O.

What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?

The InChIKey is HCJKXJKUYPXYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-4-14-8-5-7-13(2)19(14)24-17(26)12-30-22(29)15-9-6-10-23-20(15)31-16-11-18(27)25(3)21(16)28/h5-10,16H,4,11-12H2,1-3H3,(H,24,26).

What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 18893771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).