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

C28H18Cl2FN3O5S2 — CID 43852991

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

N-(3,4-dichlorophenyl)-2-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 43852991) has the molecular formula C28H18Cl2FN3O5S2 and a molecular weight of 630.51 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-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-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 43852991
• Molecular Formula: C28H18Cl2FN3O5S2
• Molecular Weight: 630.51 g/mol
• Exact Mass: 629.00
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H18Cl2FN3O5S2/c29-17-10-7-14(11-18(17)30)32-20(35)12-39-19-4-2-1-3-16(19)21-22-24(40-25-23(21)41-28(38)33-25)27(37)34(26(22)36)15-8-5-13(31)6-9-15/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38)
• InChIKey: BBGYADYQDAZANH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.51
LogP ≤ 5	5.70
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-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-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-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 43852991) is N-(3,4-dichlorophenyl)-2-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-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-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-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-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is BBGYADYQDAZANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2FN3O5S2/c29-17-10-7-14(11-18(17)30)32-20(35)12-39-19-4-2-1-3-16(19)21-22-24(40-25-23(21)41-28(38)33-25)27(37)34(26(22)36)15-8-5-13(31)6-9-15/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38).

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

N-(3,4-dichlorophenyl)-2-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 630.51 g/mol, XLogP of 5.70, 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-[2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 43852991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).