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-naphthalen-2-ylacetamide

C32H22ClN3O4S2 — CID 19247988

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-naphthalen-2-ylacetamide

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-naphthalen-2-ylacetamide (PubChem CID 19247988) has the molecular formula C32H22ClN3O4S2 and a molecular weight of 612.13 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-naphthalen-2-ylacetamide.

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-naphthalen-2-ylacetamide
• PubChem CID: 19247988
• Molecular Formula: C32H22ClN3O4S2
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.07
• 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-naphthalen-2-ylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1S2)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C32H22ClN3O4S2/c33-21-11-14-23(15-12-21)36-29(38)26-25(19-7-2-1-3-8-19)28-31(41-27(26)30(36)39)35(32(40)42-28)17-24(37)34-22-13-10-18-6-4-5-9-20(18)16-22/h1-16,25-27H,17H2,(H,34,37)/t25-,26-,27+/m0/s1
• InChIKey: FZFSUAKJGRWBLL-GMQQYTKMSA-N
• XLogP: 6.15
• 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	612.13
LogP ≤ 5	6.15
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-naphthalen-2-ylacetamide?

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-naphthalen-2-ylacetamide (CID 19247988) 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-naphthalen-2-ylacetamide.

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-naphthalen-2-ylacetamide?

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-naphthalen-2-ylacetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1S2)Nc1ccc2ccccc2c1.

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-naphthalen-2-ylacetamide?

The InChIKey is FZFSUAKJGRWBLL-GMQQYTKMSA-N. The full InChI is InChI=1S/C32H22ClN3O4S2/c33-21-11-14-23(15-12-21)36-29(38)26-25(19-7-2-1-3-8-19)28-31(41-27(26)30(36)39)35(32(40)42-28)17-24(37)34-22-13-10-18-6-4-5-9-20(18)16-22/h1-16,25-27H,17H2,(H,34,37)/t25-,26-,27+/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-naphthalen-2-ylacetamide?

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-naphthalen-2-ylacetamide has a molecular weight of 612.13 g/mol, XLogP of 6.15, 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-naphthalen-2-ylacetamide is sourced from PubChem (CID 19247988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).