2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

C28H20ClN3O4S2 — CID 19247748

About 2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 19247748) has the molecular formula C28H20ClN3O4S2 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-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-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• PubChem CID: 19247748
• Molecular Formula: C28H20ClN3O4S2
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.06
• IUPAC Name: 2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-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@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1S2)Nc1ccccc1
• InChI: InChI=1S/C28H20ClN3O4S2/c29-17-11-13-19(14-12-17)32-25(34)22-21(16-7-3-1-4-8-16)24-27(37-23(22)26(32)35)31(28(36)38-24)15-20(33)30-18-9-5-2-6-10-18/h1-14,21-23H,15H2,(H,30,33)/t21-,22-,23+/m0/s1
• InChIKey: QEYUQBXXOXLZKA-RJGXRXQPSA-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-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-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-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 19247748) is 2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-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-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-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-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-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@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1S2)Nc1ccccc1.

What is the InChIKey of 2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The InChIKey is QEYUQBXXOXLZKA-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H20ClN3O4S2/c29-17-11-13-19(14-12-17)32-25(34)22-21(16-7-3-1-4-8-16)24-27(37-23(22)26(32)35)31(28(36)38-24)15-20(33)30-18-9-5-2-6-10-18/h1-14,21-23H,15H2,(H,30,33)/t21-,22-,23+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-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-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-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 19247748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).