2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

C29H34N4O4S — CID 23972942

About 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 23972942) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• PubChem CID: 23972942
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• SMILES: CCOc1ccc(N2C(=O)CC(N(C(=O)CSc3nc(C)c(C)c(C)c3C#N)C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C29H34N4O4S/c1-5-37-23-13-11-22(12-14-23)33-26(34)15-25(29(33)36)32(21-9-7-6-8-10-21)27(35)17-38-28-24(16-30)19(3)18(2)20(4)31-28/h11-14,21,25H,5-10,15,17H2,1-4H3
• InChIKey: BQXPKGMHKXJFEZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 103.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
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-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 23972942) is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

What is the SMILES notation for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The canonical SMILES for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is CCOc1ccc(N2C(=O)CC(N(C(=O)CSc3nc(C)c(C)c(C)c3C#N)C3CCCCC3)C2=O)cc1.

What is the InChIKey of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The InChIKey is BQXPKGMHKXJFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-5-37-23-13-11-22(12-14-23)33-26(34)15-25(29(33)36)32(21-9-7-6-8-10-21)27(35)17-38-28-24(16-30)19(3)18(2)20(4)31-28/h11-14,21,25H,5-10,15,17H2,1-4H3.

What are the key properties of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 534.68 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 23972942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).