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

C29H22BrN3O4S2 — CID 19249304

About 2-[(1R,8R,9R)-8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-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)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (PubChem CID 19249304) has the molecular formula C29H22BrN3O4S2 and a molecular weight of 620.55 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-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)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 19249304
• Molecular Formula: C29H22BrN3O4S2
• Molecular Weight: 620.55 g/mol
• Exact Mass: 619.02
• IUPAC Name: 2-[(1R,8R,9R)-8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1cccc(Br)c1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2
• InChI: InChI=1S/C29H22BrN3O4S2/c1-16-8-5-6-13-20(16)31-21(34)15-32-28-25(39-29(32)37)22(17-9-7-10-18(30)14-17)23-24(38-28)27(36)33(26(23)35)19-11-3-2-4-12-19/h2-14,22-24H,15H2,1H3,(H,31,34)/t22-,23-,24+/m0/s1
• InChIKey: LLNXZEWQNLUNKG-KMDXXIMOSA-N
• XLogP: 5.42
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	5.42
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)-5,10,12-trioxo-11-phenyl-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)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (CID 19249304) is 2-[(1R,8R,9R)-8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-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)-5,10,12-trioxo-11-phenyl-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)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1cccc(Br)c1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2.

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

The InChIKey is LLNXZEWQNLUNKG-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H22BrN3O4S2/c1-16-8-5-6-13-20(16)31-21(34)15-32-28-25(39-29(32)37)22(17-9-7-10-18(30)14-17)23-24(38-28)27(36)33(26(23)35)19-11-3-2-4-12-19/h2-14,22-24H,15H2,1H3,(H,31,34)/t22-,23-,24+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-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)-5,10,12-trioxo-11-phenyl-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 620.55 g/mol, XLogP of 5.42, 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)-5,10,12-trioxo-11-phenyl-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 19249304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).