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

C29H19ClF3N3O4S2 — CID 16558441

IUPAC2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
SMILESO=C(Cn1c2c(sc1=O)C(c1ccc(Cl)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C29H19ClF3N3O4S2/c30-17-11-9-15(10-12-17)21-22-23(26(39)36(25(22)38)19-8-4-5-16(13-19)29(31,32)33)41-27-24(21)42-28(40)35(27)14-20(37)34-18-6-2-1-3-7-18/h1-13,21-23H,14H2,(H,34,37)
InChIKeyAYWQOSXFEFWSND-UHFFFAOYSA-N
MW630.07 g/mol
LogP6.02
Rot. Bonds5

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

2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 16558441) has the molecular formula C29H19ClF3N3O4S2 and a molecular weight of 630.07 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
PubChem CID16558441
Molecular FormulaC29H19ClF3N3O4S2
Molecular Weight630.07 g/mol
Exact Mass629.05
IUPAC Name2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
SMILESO=C(Cn1c2c(sc1=O)C(c1ccc(Cl)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C29H19ClF3N3O4S2/c30-17-11-9-15(10-12-17)21-22-23(26(39)36(25(22)38)19-8-4-5-16(13-19)29(31,32)33)41-27-24(21)42-28(40)35(27)14-20(37)34-18-6-2-1-3-7-18/h1-13,21-23H,14H2,(H,34,37)
InChIKeyAYWQOSXFEFWSND-UHFFFAOYSA-N
XLogP6.02
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.07
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 16558441) is 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is O=C(Cn1c2c(sc1=O)C(c1ccc(Cl)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)Nc1ccccc1.
What is the InChIKey of 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
The InChIKey is AYWQOSXFEFWSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF3N3O4S2/c30-17-11-9-15(10-12-17)21-22-23(26(39)36(25(22)38)19-8-4-5-16(13-19)29(31,32)33)41-27-24(21)42-28(40)35(27)14-20(37)34-18-6-2-1-3-7-18/h1-13,21-23H,14H2,(H,34,37).
What are the key properties of 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 630.07 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 16558441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).