N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide

C28H19Cl2N3O5S2 — CID 43852667

About N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide

N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide (PubChem CID 43852667) has the molecular formula C28H19Cl2N3O5S2 and a molecular weight of 612.52 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide
• PubChem CID: 43852667
• Molecular Formula: C28H19Cl2N3O5S2
• Molecular Weight: 612.52 g/mol
• Exact Mass: 611.01
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide
• SMILES: O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H19Cl2N3O5S2/c29-18-11-8-15(12-19(18)30)31-20(34)13-38-17-9-6-14(7-10-17)21-22-24(39-25-23(21)40-28(37)32-25)27(36)33(26(22)35)16-4-2-1-3-5-16/h1-12,21-22,24H,13H2,(H,31,34)(H,32,37)
• InChIKey: YBWZGEDKSHTPHP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.52
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
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 N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide (CID 43852667) is N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide is O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is YBWZGEDKSHTPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O5S2/c29-18-11-8-15(12-19(18)30)31-20(34)13-38-17-9-6-14(7-10-17)21-22-24(39-25-23(21)40-28(37)32-25)27(36)33(26(22)35)16-4-2-1-3-5-16/h1-12,21-22,24H,13H2,(H,31,34)(H,32,37).

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

N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide has a molecular weight of 612.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide is sourced from PubChem (CID 43852667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).