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

C28H18Cl3N3O4S2 — CID 43847112

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

2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 43847112) has the molecular formula C28H18Cl3N3O4S2 and a molecular weight of 630.96 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• PubChem CID: 43847112
• Molecular Formula: C28H18Cl3N3O4S2
• Molecular Weight: 630.96 g/mol
• Exact Mass: 628.98
• IUPAC Name: 2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-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(c1cccc(Cl)c1Cl)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccccc1
• InChI: InChI=1S/C28H18Cl3N3O4S2/c29-14-9-11-16(12-10-14)34-25(36)21-20(17-7-4-8-18(30)22(17)31)24-27(39-23(21)26(34)37)33(28(38)40-24)13-19(35)32-15-5-2-1-3-6-15/h1-12,20-21,23H,13H2,(H,32,35)
• InChIKey: NERQOEASQUHJIX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.96
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-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 43847112) is 2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-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-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The canonical SMILES for 2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-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(c1cccc(Cl)c1Cl)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccccc1.

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

The InChIKey is NERQOEASQUHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl3N3O4S2/c29-14-9-11-16(12-10-14)34-25(36)21-20(17-7-4-8-18(30)22(17)31)24-27(39-23(21)26(34)37)33(28(38)40-24)13-19(35)32-15-5-2-1-3-6-15/h1-12,20-21,23H,13H2,(H,32,35).

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

2-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 630.96 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-[11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 43847112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).