ethyl 4-[(8S)-8-[2-(2-anilino-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

C31H25N3O7S2 — CID 78581460

About ethyl 4-[(8S)-8-[2-(2-anilino-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-[(8S)-8-[2-(2-anilino-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 78581460) has the molecular formula C31H25N3O7S2 and a molecular weight of 615.69 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-[2-(2-anilino-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-[(8S)-8-[2-(2-anilino-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: 78581460
• Molecular Formula: C31H25N3O7S2
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.11
• IUPAC Name: ethyl 4-[(8S)-8-[2-(2-anilino-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)sc4[C@H](c4ccccc4OCC(=O)Nc4ccccc4)C3C2=O)cc1
• InChI: InChI=1S/C31H25N3O7S2/c1-2-40-30(38)17-12-14-19(15-13-17)34-28(36)24-23(25-27(33-31(39)43-25)42-26(24)29(34)37)20-10-6-7-11-21(20)41-16-22(35)32-18-8-4-3-5-9-18/h3-15,23-24,26H,2,16H2,1H3,(H,32,35)(H,33,39)/t23-,24?,26?/m1/s1
• InChIKey: UHLRDGAMKXRNLW-LPXOAACNSA-N
• XLogP: 4.43
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-(2-anilino-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-[(8S)-8-[2-(2-anilino-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 78581460) is ethyl 4-[(8S)-8-[2-(2-anilino-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-[(8S)-8-[2-(2-anilino-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-[(8S)-8-[2-(2-anilino-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)sc4[C@H](c4ccccc4OCC(=O)Nc4ccccc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-8-[2-(2-anilino-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 UHLRDGAMKXRNLW-LPXOAACNSA-N. The full InChI is InChI=1S/C31H25N3O7S2/c1-2-40-30(38)17-12-14-19(15-13-17)34-28(36)24-23(25-27(33-31(39)43-25)42-26(24)29(34)37)20-10-6-7-11-21(20)41-16-22(35)32-18-8-4-3-5-9-18/h3-15,23-24,26H,2,16H2,1H3,(H,32,35)(H,33,39)/t23-,24?,26?/m1/s1.

What are the key properties of ethyl 4-[(8S)-8-[2-(2-anilino-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-[(8S)-8-[2-(2-anilino-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 615.69 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-8-[2-(2-anilino-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 78581460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).