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

C31H25N3O8S2 — CID 78578643

About ethyl 4-[(8S)-8-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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-[(3-methylphenyl)methoxy]-5-nitrophenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 78578643) has the molecular formula C31H25N3O8S2 and a molecular weight of 631.69 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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-[(3-methylphenyl)methoxy]-5-nitrophenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 78578643
• Molecular Formula: C31H25N3O8S2
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.11
• IUPAC Name: ethyl 4-[(8S)-8-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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](c4cc([N+](=O)[O-])ccc4OCc4cccc(C)c4)C3C2=O)cc1
• InChI: InChI=1S/C31H25N3O8S2/c1-3-41-30(37)18-7-9-19(10-8-18)33-28(35)24-23(25-27(32-31(38)44-25)43-26(24)29(33)36)21-14-20(34(39)40)11-12-22(21)42-15-17-6-4-5-16(2)13-17/h4-14,23-24,26H,3,15H2,1-2H3,(H,32,38)/t23-,24?,26?/m1/s1
• InChIKey: WJFBNERSDSIVBO-LPXOAACNSA-N
• XLogP: 5.20
• TPSA: 148.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8S)-8-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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-[(3-methylphenyl)methoxy]-5-nitrophenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 78578643) is ethyl 4-[(8S)-8-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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](c4cc([N+](=O)[O-])ccc4OCc4cccc(C)c4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-8-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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 WJFBNERSDSIVBO-LPXOAACNSA-N. The full InChI is InChI=1S/C31H25N3O8S2/c1-3-41-30(37)18-7-9-19(10-8-18)33-28(35)24-23(25-27(32-31(38)44-25)43-26(24)29(33)36)21-14-20(34(39)40)11-12-22(21)42-15-17-6-4-5-16(2)13-17/h4-14,23-24,26H,3,15H2,1-2H3,(H,32,38)/t23-,24?,26?/m1/s1.

What are the key properties of ethyl 4-[(8S)-8-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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 631.69 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-8-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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 78578643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).