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

C34H31N3O9S2 — CID 43852209

About ethyl 4-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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 43852209) has the molecular formula C34H31N3O9S2 and a molecular weight of 689.77 g/mol. Its IUPAC name is ethyl 4-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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: 43852209
• Molecular Formula: C34H31N3O9S2
• Molecular Weight: 689.77 g/mol
• Exact Mass: 689.15
• IUPAC Name: ethyl 4-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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)C3Sc4[nH]c(=O)sc4C(c4ccc(OCC(=O)Nc5ccc(OC)cc5)c(OCC)c4)C3C2=O)cc1
• InChI: InChI=1S/C34H31N3O9S2/c1-4-44-24-16-19(8-15-23(24)46-17-25(38)35-20-9-13-22(43-3)14-10-20)26-27-29(47-30-28(26)48-34(42)36-30)32(40)37(31(27)39)21-11-6-18(7-12-21)33(41)45-5-2/h6-16,26-27,29H,4-5,17H2,1-3H3,(H,35,38)(H,36,42)
• InChIKey: AYJGUWQGQATGRC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 153.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 43852209) is ethyl 4-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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)C3Sc4[nH]c(=O)sc4C(c4ccc(OCC(=O)Nc5ccc(OC)cc5)c(OCC)c4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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 AYJGUWQGQATGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O9S2/c1-4-44-24-16-19(8-15-23(24)46-17-25(38)35-20-9-13-22(43-3)14-10-20)26-27-29(47-30-28(26)48-34(42)36-30)32(40)37(31(27)39)21-11-6-18(7-12-21)33(41)45-5-2/h6-16,26-27,29H,4-5,17H2,1-3H3,(H,35,38)(H,36,42).

What are the key properties of ethyl 4-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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 689.77 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]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 43852209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).