2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide

C32H22BrN3O5S2 — CID 78579872

About 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide

2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide (PubChem CID 78579872) has the molecular formula C32H22BrN3O5S2 and a molecular weight of 672.58 g/mol. Its IUPAC name is 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
• PubChem CID: 78579872
• Molecular Formula: C32H22BrN3O5S2
• Molecular Weight: 672.58 g/mol
• Exact Mass: 671.02
• IUPAC Name: 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
• SMILES: O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3)C(=O)C21)Nc1cccc2ccccc12
• InChI: InChI=1S/C32H22BrN3O5S2/c33-18-13-14-23(41-16-24(37)34-22-12-6-8-17-7-4-5-11-20(17)22)21(15-18)25-26-28(42-29-27(25)43-32(40)35-29)31(39)36(30(26)38)19-9-2-1-3-10-19/h1-15,25-26,28H,16H2,(H,34,37)(H,35,40)/t25-,26?,28?/m1/s1
• InChIKey: AHSVWFLRRVBDKA-DIXXZCBKSA-N
• XLogP: 6.17
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
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-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide (CID 78579872) is 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide is O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3)C(=O)C21)Nc1cccc2ccccc12.

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

The InChIKey is AHSVWFLRRVBDKA-DIXXZCBKSA-N. The full InChI is InChI=1S/C32H22BrN3O5S2/c33-18-13-14-23(41-16-24(37)34-22-12-6-8-17-7-4-5-11-20(17)22)21(15-18)25-26-28(42-29-27(25)43-32(40)35-29)31(39)36(30(26)38)19-9-2-1-3-10-19/h1-15,25-26,28H,16H2,(H,34,37)(H,35,40)/t25-,26?,28?/m1/s1.

What are the key properties of 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?

2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide has a molecular weight of 672.58 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 78579872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).