2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide

C30H23BrClN3O6S2 — CID 78581575

About 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide

2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 78581575) has the molecular formula C30H23BrClN3O6S2 and a molecular weight of 701.02 g/mol. Its IUPAC name is 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 78581575
• Molecular Formula: C30H23BrClN3O6S2
• Molecular Weight: 701.02 g/mol
• Exact Mass: 698.99
• IUPAC Name: 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C30H23BrClN3O6S2/c1-2-40-21-13-15(3-12-20(21)41-14-22(36)33-18-8-6-17(32)7-9-18)23-24-26(42-27-25(23)43-30(39)34-27)29(38)35(28(24)37)19-10-4-16(31)5-11-19/h3-13,23-24,26H,2,14H2,1H3,(H,33,36)(H,34,39)/t23-,24?,26?/m1/s1
• InChIKey: PMNZOLCETIVQRS-LPXOAACNSA-N
• XLogP: 6.06
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.02
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
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-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 78581575) is 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is PMNZOLCETIVQRS-LPXOAACNSA-N. The full InChI is InChI=1S/C30H23BrClN3O6S2/c1-2-40-21-13-15(3-12-20(21)41-14-22(36)33-18-8-6-17(32)7-9-18)23-24-26(42-27-25(23)43-30(39)34-27)29(38)35(28(24)37)19-10-4-16(31)5-11-19/h3-13,23-24,26H,2,14H2,1H3,(H,33,36)(H,34,39)/t23-,24?,26?/m1/s1.

What are the key properties of 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 701.02 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(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]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 78581575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).