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

C30H21ClF3N3O6S2 — CID 43852875

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

2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 43852875) has the molecular formula C30H21ClF3N3O6S2 and a molecular weight of 676.09 g/mol. Its IUPAC name is 2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 43852875
• Molecular Formula: C30H21ClF3N3O6S2
• Molecular Weight: 676.09 g/mol
• Exact Mass: 675.05
• IUPAC Name: 2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1
• InChI: InChI=1S/C30H21ClF3N3O6S2/c1-42-16-9-7-15(8-10-16)35-21(38)13-43-20-11-6-14(31)12-17(20)22-23-25(44-26-24(22)45-29(41)36-26)28(40)37(27(23)39)19-5-3-2-4-18(19)30(32,33)34/h2-12,22-23,25H,13H2,1H3,(H,35,38)(H,36,41)
• InChIKey: BBOQNPVYWFGRFN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.09
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
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-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 43852875) is 2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1.

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

The InChIKey is BBOQNPVYWFGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N3O6S2/c1-42-16-9-7-15(8-10-16)35-21(38)13-43-20-11-6-14(31)12-17(20)22-23-25(44-26-24(22)45-29(41)36-26)28(40)37(27(23)39)19-5-3-2-4-18(19)30(32,33)34/h2-12,22-23,25H,13H2,1H3,(H,35,38)(H,36,41).

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

2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 676.09 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 43852875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).