2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide

C30H24BrN3O5S2 — CID 103596378

About 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide

2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide (PubChem CID 103596378) has the molecular formula C30H24BrN3O5S2 and a molecular weight of 650.58 g/mol. Its IUPAC name is 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide
• PubChem CID: 103596378
• Molecular Formula: C30H24BrN3O5S2
• Molecular Weight: 650.58 g/mol
• Exact Mass: 649.03
• IUPAC Name: 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide
• SMILES: COc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C30H24BrN3O5S2/c1-16-3-9-19(10-4-16)32-22(35)15-33-29-26(41-30(33)38)23(17-5-13-21(39-2)14-6-17)24-25(40-29)28(37)34(27(24)36)20-11-7-18(31)8-12-20/h3-14,23-25H,15H2,1-2H3,(H,32,35)/t23-,24?,25?/m1/s1
• InChIKey: RCSXTHMMXSIZBB-CZUALIRWSA-N
• XLogP: 5.42
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	5.42
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-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide (CID 103596378) is 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide.

What is the SMILES notation for 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide?

The canonical SMILES for 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide is COc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1.

What is the InChIKey of 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide?

The InChIKey is RCSXTHMMXSIZBB-CZUALIRWSA-N. The full InChI is InChI=1S/C30H24BrN3O5S2/c1-16-3-9-19(10-4-16)32-22(35)15-33-29-26(41-30(33)38)23(17-5-13-21(39-2)14-6-17)24-25(40-29)28(37)34(27(24)36)20-11-7-18(31)8-12-20/h3-14,23-25H,15H2,1-2H3,(H,32,35)/t23-,24?,25?/m1/s1.

What are the key properties of 2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide?

2-[(8S)-11-(4-bromophenyl)-8-(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-methylphenyl)acetamide has a molecular weight of 650.58 g/mol, XLogP of 5.42, 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-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 103596378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).