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

C33H30N4O6S2 — CID 43847307

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

ethyl 4-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 43847307) has the molecular formula C33H30N4O6S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is ethyl 4-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-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-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 43847307
• Molecular Formula: C33H30N4O6S2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.16
• IUPAC Name: ethyl 4-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-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)Nc4ccccc4)C(c4ccc(N(C)C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C33H30N4O6S2/c1-4-43-32(41)20-12-16-23(17-13-20)37-29(39)26-25(19-10-14-22(15-11-19)35(2)3)28-31(44-27(26)30(37)40)36(33(42)45-28)18-24(38)34-21-8-6-5-7-9-21/h5-17,25-27H,4,18H2,1-3H3,(H,34,38)
• InChIKey: NVOOWLLFJKYNSC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	4.59
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-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-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-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 43847307) is ethyl 4-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-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-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-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-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-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)Nc4ccccc4)C(c4ccc(N(C)C)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-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 NVOOWLLFJKYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O6S2/c1-4-43-32(41)20-12-16-23(17-13-20)37-29(39)26-25(19-10-14-22(15-11-19)35(2)3)28-31(44-27(26)30(37)40)36(33(42)45-28)18-24(38)34-21-8-6-5-7-9-21/h5-17,25-27H,4,18H2,1-3H3,(H,34,38).

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

ethyl 4-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-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 642.76 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-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 43847307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).