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-(3-ethylphenyl)acetamide

C24H24N4O4S — CID 95071752

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-(3-ethylphenyl)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-(3-ethylphenyl)acetamide (PubChem CID 95071752) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 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-(3-ethylphenyl)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-(3-ethylphenyl)acetamide
• PubChem CID: 95071752
• Molecular Formula: C24H24N4O4S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.15
• 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-(3-ethylphenyl)acetamide
• SMILES: CCc1cccc(NC(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3sc4ncccc4c32)c1
• InChI: InChI=1S/C24H24N4O4S/c1-2-15-6-3-7-16(12-15)26-19(29)14-27-20-18-9-4-10-25-22(18)33-21(20)23(30)28(24(27)31)13-17-8-5-11-32-17/h3-4,6-7,9-10,12,17H,2,5,8,11,13-14H2,1H3,(H,26,29)/t17-/m0/s1
• InChIKey: GNWRHIWSHLRHBY-KRWDZBQOSA-N
• XLogP: 3.15
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-ethylphenyl)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-(3-ethylphenyl)acetamide (CID 95071752) 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-(3-ethylphenyl)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-(3-ethylphenyl)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-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3sc4ncccc4c32)c1.

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-(3-ethylphenyl)acetamide?

The InChIKey is GNWRHIWSHLRHBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-2-15-6-3-7-16(12-15)26-19(29)14-27-20-18-9-4-10-25-22(18)33-21(20)23(30)28(24(27)31)13-17-8-5-11-32-17/h3-4,6-7,9-10,12,17H,2,5,8,11,13-14H2,1H3,(H,26,29)/t17-/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-(3-ethylphenyl)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-(3-ethylphenyl)acetamide has a molecular weight of 464.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-ethylphenyl)acetamide is sourced from PubChem (CID 95071752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).