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

C29H28F3N3O5S2 — CID 43848636

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

ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 43848636) has the molecular formula C29H28F3N3O5S2 and a molecular weight of 619.69 g/mol. Its IUPAC name is ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 43848636
• Molecular Formula: C29H28F3N3O5S2
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.14
• IUPAC Name: ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)C(c1ccc(N(CC)CC)cc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2
• InChI: InChI=1S/C29H28F3N3O5S2/c1-4-33(5-2)17-13-11-16(12-14-17)21-22-23(41-27-24(21)42-28(39)34(27)15-20(36)40-6-3)26(38)35(25(22)37)19-10-8-7-9-18(19)29(30,31)32/h7-14,21-23H,4-6,15H2,1-3H3
• InChIKey: NJNKIRMPFSTUSV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 88.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The IUPAC name of ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 43848636) is ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is CCOC(=O)Cn1c2c(sc1=O)C(c1ccc(N(CC)CC)cc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2.

What is the InChIKey of ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The InChIKey is NJNKIRMPFSTUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5S2/c1-4-33(5-2)17-13-11-16(12-14-17)21-22-23(41-27-24(21)42-28(39)34(27)15-20(36)40-6-3)26(38)35(25(22)37)19-10-8-7-9-18(19)29(30,31)32/h7-14,21-23H,4-6,15H2,1-3H3.

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

ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate has a molecular weight of 619.69 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is sourced from PubChem (CID 43848636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).