2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide

C22H23N5O4S — CID 95113589

About 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide

2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 95113589) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 95113589
• Molecular Formula: C22H23N5O4S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.15
• IUPAC Name: 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)Cn1nc2n(C[C@H]3CCCO3)c(=O)c3sccc3n2c1=O
• InChI: InChI=1S/C22H23N5O4S/c1-2-14-6-3-4-8-16(14)23-18(28)13-26-22(30)27-17-9-11-32-19(17)20(29)25(21(27)24-26)12-15-7-5-10-31-15/h3-4,6,8-9,11,15H,2,5,7,10,12-13H2,1H3,(H,23,28)/t15-/m1/s1
• InChIKey: YEXIQGXBGOVGRF-OAHLLOKOSA-N
• XLogP: 2.25
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide (CID 95113589) is 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide.

What is the SMILES notation for 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide?

The canonical SMILES for 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)Cn1nc2n(C[C@H]3CCCO3)c(=O)c3sccc3n2c1=O.

What is the InChIKey of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide?

The InChIKey is YEXIQGXBGOVGRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-2-14-6-3-4-8-16(14)23-18(28)13-26-22(30)27-17-9-11-32-19(17)20(29)25(21(27)24-26)12-15-7-5-10-31-15/h3-4,6,8-9,11,15H,2,5,7,10,12-13H2,1H3,(H,23,28)/t15-/m1/s1.

What are the key properties of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide?

2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 453.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 95113589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).