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-methoxyphenyl)acetamide

C23H22N4O5S — CID 95071726

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-methoxyphenyl)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-methoxyphenyl)acetamide (PubChem CID 95071726) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 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-methoxyphenyl)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-methoxyphenyl)acetamide
• PubChem CID: 95071726
• Molecular Formula: C23H22N4O5S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.13
• 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-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3sc4ncccc4c32)c1
• InChI: InChI=1S/C23H22N4O5S/c1-31-15-6-2-5-14(11-15)25-18(28)13-26-19-17-8-3-9-24-21(17)33-20(19)22(29)27(23(26)30)12-16-7-4-10-32-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,25,28)/t16-/m0/s1
• InChIKey: DGOAQLUDPDILNB-INIZCTEOSA-N
• XLogP: 2.60
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	2.60
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-(3-methoxyphenyl)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-methoxyphenyl)acetamide (CID 95071726) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)acetamide is COc1cccc(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-methoxyphenyl)acetamide?

The InChIKey is DGOAQLUDPDILNB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-31-15-6-2-5-14(11-15)25-18(28)13-26-19-17-8-3-9-24-21(17)33-20(19)22(29)27(23(26)30)12-16-7-4-10-32-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,25,28)/t16-/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-methoxyphenyl)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-methoxyphenyl)acetamide has a molecular weight of 466.52 g/mol, XLogP of 2.60, 6 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 95071726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).