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

C31H26N2O6S2 — CID 78578498

About ethyl 4-[(8S)-8-[4-[(4-methylphenyl)methoxy]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-[(8S)-8-[4-[(4-methylphenyl)methoxy]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 78578498) has the molecular formula C31H26N2O6S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-[4-[(4-methylphenyl)methoxy]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-[(8S)-8-[4-[(4-methylphenyl)methoxy]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: 78578498
• Molecular Formula: C31H26N2O6S2
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.12
• IUPAC Name: ethyl 4-[(8S)-8-[4-[(4-methylphenyl)methoxy]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)sc4[C@H](c4ccc(OCc5ccc(C)cc5)cc4)C3C2=O)cc1
• InChI: InChI=1S/C31H26N2O6S2/c1-3-38-30(36)20-8-12-21(13-9-20)33-28(34)24-23(25-27(32-31(37)41-25)40-26(24)29(33)35)19-10-14-22(15-11-19)39-16-18-6-4-17(2)5-7-18/h4-15,23-24,26H,3,16H2,1-2H3,(H,32,37)/t23-,24?,26?/m1/s1
• InChIKey: DEGPYFRBTLUZRW-LPXOAACNSA-N
• XLogP: 5.30
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(8S)-8-[4-[(4-methylphenyl)methoxy]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-[(8S)-8-[4-[(4-methylphenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 78578498) is ethyl 4-[(8S)-8-[4-[(4-methylphenyl)methoxy]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-[(8S)-8-[4-[(4-methylphenyl)methoxy]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-[(8S)-8-[4-[(4-methylphenyl)methoxy]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)sc4[C@H](c4ccc(OCc5ccc(C)cc5)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-8-[4-[(4-methylphenyl)methoxy]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 DEGPYFRBTLUZRW-LPXOAACNSA-N. The full InChI is InChI=1S/C31H26N2O6S2/c1-3-38-30(36)20-8-12-21(13-9-20)33-28(34)24-23(25-27(32-31(37)41-25)40-26(24)29(33)35)19-10-14-22(15-11-19)39-16-18-6-4-17(2)5-7-18/h4-15,23-24,26H,3,16H2,1-2H3,(H,32,37)/t23-,24?,26?/m1/s1.

What are the key properties of ethyl 4-[(8S)-8-[4-[(4-methylphenyl)methoxy]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-[(8S)-8-[4-[(4-methylphenyl)methoxy]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 586.69 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-8-[4-[(4-methylphenyl)methoxy]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 78578498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).