2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide

C32H28ClN3O4S2 — CID 43848160

About 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide

2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 43848160) has the molecular formula C32H28ClN3O4S2 and a molecular weight of 618.18 g/mol. Its IUPAC name is 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 43848160
• Molecular Formula: C32H28ClN3O4S2
• Molecular Weight: 618.18 g/mol
• Exact Mass: 617.12
• IUPAC Name: 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
• SMILES: CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1
• InChI: InChI=1S/C32H28ClN3O4S2/c1-32(2,3)19-11-9-18(10-12-19)24-25-26(29(39)36(28(25)38)22-7-5-4-6-8-22)41-30-27(24)42-31(40)35(30)17-23(37)34-21-15-13-20(33)14-16-21/h4-16,24-26H,17H2,1-3H3,(H,34,37)
• InChIKey: NEDSRQGSUINRRX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.18
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide (CID 43848160) is 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide is CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1.

What is the InChIKey of 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

The InChIKey is NEDSRQGSUINRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O4S2/c1-32(2,3)19-11-9-18(10-12-19)24-25-26(29(39)36(28(25)38)22-7-5-4-6-8-22)41-30-27(24)42-31(40)35(30)17-23(37)34-21-15-13-20(33)14-16-21/h4-16,24-26H,17H2,1-3H3,(H,34,37).

What are the key properties of 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 618.18 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 43848160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).