11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C22H25N3O3S — CID 20879441

About 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 20879441) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

• Compound Name: 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
• PubChem CID: 20879441
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
• SMILES: CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(C)cc2)c(=O)n3CC(C)C)C1
• InChI: InChI=1S/C22H25N3O3S/c1-13(2)11-24-21-19(17-9-10-23(15(4)26)12-18(17)29-21)20(27)25(22(24)28)16-7-5-14(3)6-8-16/h5-8,13H,9-12H2,1-4H3
• InChIKey: ONLZEESKZCWZPX-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 64.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?

The IUPAC name of 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 20879441) is 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

What is the SMILES notation for 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?

The canonical SMILES for 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(C)cc2)c(=O)n3CC(C)C)C1.

What is the InChIKey of 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?

The InChIKey is ONLZEESKZCWZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-13(2)11-24-21-19(17-9-10-23(15(4)26)12-18(17)29-21)20(27)25(22(24)28)16-7-5-14(3)6-8-16/h5-8,13H,9-12H2,1-4H3.

What are the key properties of 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?

11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 411.53 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 20879441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).