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

C28H20ClN3O4S2 — CID 43848147

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

2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 43848147) has the molecular formula C28H20ClN3O4S2 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• PubChem CID: 43848147
• Molecular Formula: C28H20ClN3O4S2
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.06
• IUPAC Name: 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1ccc(Cl)cc1)C1C(=O)N(c3ccccc3)C(=O)C1S2)Nc1ccccc1
• InChI: InChI=1S/C28H20ClN3O4S2/c29-17-13-11-16(12-14-17)21-22-23(26(35)32(25(22)34)19-9-5-2-6-10-19)37-27-24(21)38-28(36)31(27)15-20(33)30-18-7-3-1-4-8-18/h1-14,21-23H,15H2,(H,30,33)
• InChIKey: XQLLCIARPNSREV-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	5.00
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-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 43848147) is 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is O=C(Cn1c2c(sc1=O)C(c1ccc(Cl)cc1)C1C(=O)N(c3ccccc3)C(=O)C1S2)Nc1ccccc1.

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

The InChIKey is XQLLCIARPNSREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O4S2/c29-17-13-11-16(12-14-17)21-22-23(26(35)32(25(22)34)19-9-5-2-6-10-19)37-27-24(21)38-28(36)31(27)15-20(33)30-18-7-3-1-4-8-18/h1-14,21-23H,15H2,(H,30,33).

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

2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 562.07 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 43848147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).