2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide

C24H24N4O5S — CID 95071746

About 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide

2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 95071746) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide
• PubChem CID: 95071746
• Molecular Formula: C24H24N4O5S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide
• SMILES: CCOc1ccccc1NC(=O)Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2sc3ncccc3c21
• InChI: InChI=1S/C24H24N4O5S/c1-2-32-18-10-4-3-9-17(18)26-19(29)14-27-20-16-8-5-11-25-22(16)34-21(20)23(30)28(24(27)31)13-15-7-6-12-33-15/h3-5,8-11,15H,2,6-7,12-14H2,1H3,(H,26,29)/t15-/m0/s1
• InChIKey: ILPMGXFMDBSKTL-HNNXBMFYSA-N
• XLogP: 2.99
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide?

The IUPAC name of 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide (CID 95071746) is 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2sc3ncccc3c21.

What is the InChIKey of 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide?

The InChIKey is ILPMGXFMDBSKTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-2-32-18-10-4-3-9-17(18)26-19(29)14-27-20-16-8-5-11-25-22(16)34-21(20)23(30)28(24(27)31)13-15-7-6-12-33-15/h3-5,8-11,15H,2,6-7,12-14H2,1H3,(H,26,29)/t15-/m0/s1.

What are the key properties of 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide?

2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 480.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 95071746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).