ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C33H29FN4O6S2 — CID 43847328

About ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 43847328) has the molecular formula C33H29FN4O6S2 and a molecular weight of 660.75 g/mol. Its IUPAC name is ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 43847328
• Molecular Formula: C33H29FN4O6S2
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.15
• IUPAC Name: ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)C(c4ccc(N(C)C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C33H29FN4O6S2/c1-4-44-32(42)19-7-15-23(16-8-19)38-29(40)26-25(18-5-13-22(14-6-18)36(2)3)28-31(45-27(26)30(38)41)37(33(43)46-28)17-24(39)35-21-11-9-20(34)10-12-21/h5-16,25-27H,4,17H2,1-3H3,(H,35,39)
• InChIKey: FPLAGHGDONGOHD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 43847328) is ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

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

The canonical SMILES for ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)C(c4ccc(N(C)C)cc4)C3C2=O)cc1.

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

The InChIKey is FPLAGHGDONGOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O6S2/c1-4-44-32(42)19-7-15-23(16-8-19)38-29(40)26-25(18-5-13-22(14-6-18)36(2)3)28-31(45-27(26)30(38)41)37(33(43)46-28)17-24(39)35-21-11-9-20(34)10-12-21/h5-16,25-27H,4,17H2,1-3H3,(H,35,39).

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

ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 660.75 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 43847328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).