2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide

C30H20BrN3O4S3 — CID 19247725

About 2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 19247725) has the molecular formula C30H20BrN3O4S3 and a molecular weight of 662.61 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• PubChem CID: 19247725
• Molecular Formula: C30H20BrN3O4S3
• Molecular Weight: 662.61 g/mol
• Exact Mass: 660.98
• IUPAC Name: 2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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](c1cccs1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C30H20BrN3O4S3/c31-18-8-11-20(12-9-18)34-27(36)24-23(21-6-3-13-39-21)26-29(40-25(24)28(34)37)33(30(38)41-26)15-22(35)32-19-10-7-16-4-1-2-5-17(16)14-19/h1-14,23-25H,15H2,(H,32,35)/t23-,24-,25+/m0/s1
• InChIKey: ZEBXQUHOHDAKRF-CCDWMCETSA-N
• XLogP: 6.32
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (CID 19247725) is 2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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](c1cccs1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2)Nc1ccc2ccccc2c1.

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

The InChIKey is ZEBXQUHOHDAKRF-CCDWMCETSA-N. The full InChI is InChI=1S/C30H20BrN3O4S3/c31-18-8-11-20(12-9-18)34-27(36)24-23(21-6-3-13-39-21)26-29(40-25(24)28(34)37)33(30(38)41-26)15-22(35)32-19-10-7-16-4-1-2-5-17(16)14-19/h1-14,23-25H,15H2,(H,32,35)/t23-,24-,25+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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 662.61 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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 19247725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).