2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide

C32H20BrCl2N3O4S2 — CID 16634782

About 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide

2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide (PubChem CID 16634782) has the molecular formula C32H20BrCl2N3O4S2 and a molecular weight of 725.47 g/mol. Its IUPAC name is 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide
• PubChem CID: 16634782
• Molecular Formula: C32H20BrCl2N3O4S2
• Molecular Weight: 725.47 g/mol
• Exact Mass: 722.95
• IUPAC Name: 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1cccc(Cl)c1Cl)C1C(=O)N(c3ccc(Br)cc3)C(=O)C1S2)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C32H20BrCl2N3O4S2/c33-18-9-12-20(13-10-18)38-29(40)25-24(21-6-3-7-22(34)26(21)35)28-31(43-27(25)30(38)41)37(32(42)44-28)15-23(39)36-19-11-8-16-4-1-2-5-17(16)14-19/h1-14,24-25,27H,15H2,(H,36,39)/t24-,25?,27?/m1/s1
• InChIKey: LIFPCPVWIVHVRO-VTRCLXOYSA-N
• XLogP: 7.57
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.47
LogP ≤ 5	7.57
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-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide?

The IUPAC name of 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide (CID 16634782) is 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide is O=C(Cn1c2c(sc1=O)[C@H](c1cccc(Cl)c1Cl)C1C(=O)N(c3ccc(Br)cc3)C(=O)C1S2)Nc1ccc2ccccc2c1.

What is the InChIKey of 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide?

The InChIKey is LIFPCPVWIVHVRO-VTRCLXOYSA-N. The full InChI is InChI=1S/C32H20BrCl2N3O4S2/c33-18-9-12-20(13-10-18)38-29(40)25-24(21-6-3-7-22(34)26(21)35)28-31(43-27(25)30(38)41)37(32(42)44-28)15-23(39)36-19-11-8-16-4-1-2-5-17(16)14-19/h1-14,24-25,27H,15H2,(H,36,39)/t24-,25?,27?/m1/s1.

What are the key properties of 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide?

2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide has a molecular weight of 725.47 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-11-(4-bromophenyl)-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-naphthalen-2-ylacetamide is sourced from PubChem (CID 16634782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).