7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate

C23H22ClN5O4S — CID 142573252

About 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate

7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate (PubChem CID 142573252) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate
• PubChem CID: 142573252
• Molecular Formula: C23H22ClN5O4S
• Molecular Weight: 499.98 g/mol
• Exact Mass: 499.11
• IUPAC Name: 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate
• SMILES: CC(=O)ON1C(=O)CCC1=O.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C17H15ClN4S.C6H7NO4/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-4(8)11-7-5(9)2-3-6(7)10/h4-7H,8H2,1-3H3;2-3H2,1H3
• InChIKey: ITWGDXBIZGWRPX-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 106.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.98
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate?

The IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate (CID 142573252) is 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate.

What is the SMILES notation for 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate?

The canonical SMILES for 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate is CC(=O)ON1C(=O)CCC1=O.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate?

The InChIKey is ITWGDXBIZGWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4S.C6H7NO4/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-4(8)11-7-5(9)2-3-6(7)10/h4-7H,8H2,1-3H3;2-3H2,1H3.

What are the key properties of 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate?

7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate has a molecular weight of 499.98 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate is sourced from PubChem (CID 142573252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).