ethyl 4-[8-[4-(diethylamino)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

C35H33FN4O6S2 — CID 43847329

About ethyl 4-[8-[4-(diethylamino)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-(diethylamino)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 43847329) has the molecular formula C35H33FN4O6S2 and a molecular weight of 688.80 g/mol. Its IUPAC name is ethyl 4-[8-[4-(diethylamino)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-(diethylamino)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: 43847329
• Molecular Formula: C35H33FN4O6S2
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.18
• IUPAC Name: ethyl 4-[8-[4-(diethylamino)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(CC)CC)cc4)C3C2=O)cc1
• InChI: InChI=1S/C35H33FN4O6S2/c1-4-38(5-2)24-15-7-20(8-16-24)27-28-29(32(43)40(31(28)42)25-17-9-21(10-18-25)34(44)46-6-3)47-33-30(27)48-35(45)39(33)19-26(41)37-23-13-11-22(36)12-14-23/h7-18,27-29H,4-6,19H2,1-3H3,(H,37,41)
• InChIKey: SDILZGBRLYSDDA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	5.51
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-(diethylamino)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-(diethylamino)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 43847329) is ethyl 4-[8-[4-(diethylamino)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-(diethylamino)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-(diethylamino)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(CC)CC)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-[4-(diethylamino)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 SDILZGBRLYSDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O6S2/c1-4-38(5-2)24-15-7-20(8-16-24)27-28-29(32(43)40(31(28)42)25-17-9-21(10-18-25)34(44)46-6-3)47-33-30(27)48-35(45)39(33)19-26(41)37-23-13-11-22(36)12-14-23/h7-18,27-29H,4-6,19H2,1-3H3,(H,37,41).

What are the key properties of ethyl 4-[8-[4-(diethylamino)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-(diethylamino)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 688.80 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-[4-(diethylamino)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 43847329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).