2-[(8S)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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

C30H24BrN3O6S2 — CID 16635578

About 2-[(8S)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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 16635578) has the molecular formula C30H24BrN3O6S2 and a molecular weight of 666.58 g/mol. Its IUPAC name is 2-[(8S)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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: 16635578
• Molecular Formula: C30H24BrN3O6S2
• Molecular Weight: 666.58 g/mol
• Exact Mass: 665.03
• IUPAC Name: 2-[(8S)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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(Br)cc2)C2C(=O)N(c4ccc(OC)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C30H24BrN3O6S2/c1-39-20-11-7-18(8-12-20)32-22(35)15-33-29-26(42-30(33)38)23(16-3-5-17(31)6-4-16)24-25(41-29)28(37)34(27(24)36)19-9-13-21(40-2)14-10-19/h3-14,23-25H,15H2,1-2H3,(H,32,35)/t23-,24?,25?/m1/s1
• InChIKey: VJEGSRZRCOFQLT-CZUALIRWSA-N
• XLogP: 5.12
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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 16635578) is 2-[(8S)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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(Br)cc2)C2C(=O)N(c4ccc(OC)cc4)C(=O)C2S3)cc1.

What is the InChIKey of 2-[(8S)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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 VJEGSRZRCOFQLT-CZUALIRWSA-N. The full InChI is InChI=1S/C30H24BrN3O6S2/c1-39-20-11-7-18(8-12-20)32-22(35)15-33-29-26(42-30(33)38)23(16-3-5-17(31)6-4-16)24-25(41-29)28(37)34(27(24)36)19-9-13-21(40-2)14-10-19/h3-14,23-25H,15H2,1-2H3,(H,32,35)/t23-,24?,25?/m1/s1.

What are the key properties of 2-[(8S)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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 666.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(4-bromophenyl)-11-(4-methoxyphenyl)-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 16635578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).