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

C27H17BrCl2N4O4S2 — CID 16634793

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

2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 16634793) has the molecular formula C27H17BrCl2N4O4S2 and a molecular weight of 676.40 g/mol. Its IUPAC name is 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 16634793
• Molecular Formula: C27H17BrCl2N4O4S2
• Molecular Weight: 676.40 g/mol
• Exact Mass: 673.93
• IUPAC Name: 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3ccc(Br)cc3)C(=O)C1S2)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H17BrCl2N4O4S2/c28-14-3-6-16(7-4-14)34-24(36)21-20(13-2-1-9-31-11-13)23-26(39-22(21)25(34)37)33(27(38)40-23)12-19(35)32-15-5-8-17(29)18(30)10-15/h1-11,20-22H,12H2,(H,32,35)/t20-,21?,22?/m1/s1
• InChIKey: HRXLZURDIFRFPN-ITAUSPCMSA-N
• XLogP: 5.81
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.40
LogP ≤ 5	5.81
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-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (CID 16634793) is 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3ccc(Br)cc3)C(=O)C1S2)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is HRXLZURDIFRFPN-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H17BrCl2N4O4S2/c28-14-3-6-16(7-4-14)34-24(36)21-20(13-2-1-9-31-11-13)23-26(39-22(21)25(34)37)33(27(38)40-23)12-19(35)32-15-5-8-17(29)18(30)10-15/h1-11,20-22H,12H2,(H,32,35)/t20-,21?,22?/m1/s1.

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

2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 676.40 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 16634793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).