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

C32H21Br2N3O5S2 — CID 78580493

About 2-[4-bromo-2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide (PubChem CID 78580493) has the molecular formula C32H21Br2N3O5S2 and a molecular weight of 751.48 g/mol. Its IUPAC name is 2-[4-bromo-2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
• PubChem CID: 78580493
• Molecular Formula: C32H21Br2N3O5S2
• Molecular Weight: 751.48 g/mol
• Exact Mass: 748.93
• IUPAC Name: 2-[4-bromo-2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-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(c3ccc(Br)cc3)C(=O)C21)Nc1cccc2ccccc12
• InChI: InChI=1S/C32H21Br2N3O5S2/c33-17-8-11-19(12-9-17)37-30(39)26-25(27-29(36-32(41)44-27)43-28(26)31(37)40)21-14-18(34)10-13-23(21)42-15-24(38)35-22-7-3-5-16-4-1-2-6-20(16)22/h1-14,25-26,28H,15H2,(H,35,38)(H,36,41)/t25-,26?,28?/m1/s1
• InChIKey: JYBONPAGZCXQTM-DIXXZCBKSA-N
• XLogP: 6.93
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.48
LogP ≤ 5	6.93
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)-11-(4-bromophenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide (CID 78580493) is 2-[4-bromo-2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-5,10,12-trioxo-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(c3ccc(Br)cc3)C(=O)C21)Nc1cccc2ccccc12.

What is the InChIKey of 2-[4-bromo-2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-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 JYBONPAGZCXQTM-DIXXZCBKSA-N. The full InChI is InChI=1S/C32H21Br2N3O5S2/c33-17-8-11-19(12-9-17)37-30(39)26-25(27-29(36-32(41)44-27)43-28(26)31(37)40)21-14-18(34)10-13-23(21)42-15-24(38)35-22-7-3-5-16-4-1-2-6-20(16)22/h1-14,25-26,28H,15H2,(H,35,38)(H,36,41)/t25-,26?,28?/m1/s1.

What are the key properties of 2-[4-bromo-2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-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)-11-(4-bromophenyl)-5,10,12-trioxo-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 751.48 g/mol, XLogP of 6.93, 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)-11-(4-bromophenyl)-5,10,12-trioxo-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 78580493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).