2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide

C30H24BrN3O4S2 — CID 19247414

About 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide

2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (PubChem CID 19247414) has the molecular formula C30H24BrN3O4S2 and a molecular weight of 634.58 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 19247414
• Molecular Formula: C30H24BrN3O4S2
• Molecular Weight: 634.58 g/mol
• Exact Mass: 633.04
• IUPAC Name: 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H](c4cccc(Br)c4)c4sc(=O)n(CC(=O)Nc5ccccc5C)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C30H24BrN3O4S2/c1-16-10-12-20(13-11-16)34-27(36)24-23(18-7-5-8-19(31)14-18)26-29(39-25(24)28(34)37)33(30(38)40-26)15-22(35)32-21-9-4-3-6-17(21)2/h3-14,23-25H,15H2,1-2H3,(H,32,35)/t23-,24-,25+/m0/s1
• InChIKey: YFQWMVWVLVBMOM-CCDWMCETSA-N
• XLogP: 5.72
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
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-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (CID 19247414) is 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide is Cc1ccc(N2C(=O)[C@H]3[C@H](c4cccc(Br)c4)c4sc(=O)n(CC(=O)Nc5ccccc5C)c4S[C@H]3C2=O)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is YFQWMVWVLVBMOM-CCDWMCETSA-N. The full InChI is InChI=1S/C30H24BrN3O4S2/c1-16-10-12-20(13-11-16)34-27(36)24-23(18-7-5-8-19(31)14-18)26-29(39-25(24)28(34)37)33(30(38)40-26)15-22(35)32-21-9-4-3-6-17(21)2/h3-14,23-25H,15H2,1-2H3,(H,32,35)/t23-,24-,25+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide?

2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 634.58 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19247414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).