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

C33H30BrN3O5S2 — CID 103596435

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

2-[(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 103596435) has the molecular formula C33H30BrN3O5S2 and a molecular weight of 692.66 g/mol. Its IUPAC name is 2-[(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 103596435
• Molecular Formula: C33H30BrN3O5S2
• Molecular Weight: 692.66 g/mol
• Exact Mass: 691.08
• IUPAC Name: 2-[(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(C(C)(C)C)cc2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C33H30BrN3O5S2/c1-33(2,3)19-7-5-18(6-8-19)25-26-27(30(40)37(29(26)39)22-13-9-20(34)10-14-22)43-31-28(25)44-32(41)36(31)17-24(38)35-21-11-15-23(42-4)16-12-21/h5-16,25-27H,17H2,1-4H3,(H,35,38)/t25-,26?,27?/m1/s1
• InChIKey: RYTVQVINOKTQIB-FKDZAPPDSA-N
• XLogP: 6.41
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.66
LogP ≤ 5	6.41
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)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (CID 103596435) is 2-[(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(C(C)(C)C)cc2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1.

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

The InChIKey is RYTVQVINOKTQIB-FKDZAPPDSA-N. The full InChI is InChI=1S/C33H30BrN3O5S2/c1-33(2,3)19-7-5-18(6-8-19)25-26-27(30(40)37(29(26)39)22-13-9-20(34)10-14-22)43-31-28(25)44-32(41)36(31)17-24(38)35-21-11-15-23(42-4)16-12-21/h5-16,25-27H,17H2,1-4H3,(H,35,38)/t25-,26?,27?/m1/s1.

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

2-[(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 692.66 g/mol, XLogP of 6.41, 6 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)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 103596435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).