2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione

C26H20ClN5O2S — CID 67727950

About 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione

2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione (PubChem CID 67727950) has the molecular formula C26H20ClN5O2S and a molecular weight of 502.00 g/mol. Its IUPAC name is 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 67727950
• Molecular Formula: C26H20ClN5O2S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.10
• IUPAC Name: 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione
• SMILES: CCc1cc2c(s1)-n1c(CCN3C(=O)c4ccccc4C3=O)nnc1CN=C2c1ccccc1Cl
• InChI: InChI=1S/C26H20ClN5O2S/c1-2-15-13-19-23(18-9-5-6-10-20(18)27)28-14-22-30-29-21(32(22)26(19)35-15)11-12-31-24(33)16-7-3-4-8-17(16)25(31)34/h3-10,13H,2,11-12,14H2,1H3
• InChIKey: ZPJQMXKTQMYMTF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 80.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione (CID 67727950) is 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione is CCc1cc2c(s1)-n1c(CCN3C(=O)c4ccccc4C3=O)nnc1CN=C2c1ccccc1Cl.

What is the InChIKey of 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione?

The InChIKey is ZPJQMXKTQMYMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2S/c1-2-15-13-19-23(18-9-5-6-10-20(18)27)28-14-22-30-29-21(32(22)26(19)35-15)11-12-31-24(33)16-7-3-4-8-17(16)25(31)34/h3-10,13H,2,11-12,14H2,1H3.

What are the key properties of 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione?

2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione has a molecular weight of 502.00 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67727950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).