ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C26H23N3O7S2 — CID 19248232

About ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 19248232) has the molecular formula C26H23N3O7S2 and a molecular weight of 553.62 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 19248232
• Molecular Formula: C26H23N3O7S2
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.10
• IUPAC Name: ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1cccnc1)[C@@H]1C(=O)N(c3ccc(C(=O)OCC)cc3)C(=O)[C@@H]1S2
• InChI: InChI=1S/C26H23N3O7S2/c1-3-35-17(30)13-28-24-21(38-26(28)34)18(15-6-5-11-27-12-15)19-20(37-24)23(32)29(22(19)31)16-9-7-14(8-10-16)25(33)36-4-2/h5-12,18-20H,3-4,13H2,1-2H3/t18-,19-,20+/m0/s1
• InChIKey: FXXPWTDKTRPVIP-SLFFLAALSA-N
• XLogP: 2.84
• TPSA: 124.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
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-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19248232) is ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1cccnc1)[C@@H]1C(=O)N(c3ccc(C(=O)OCC)cc3)C(=O)[C@@H]1S2.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The InChIKey is FXXPWTDKTRPVIP-SLFFLAALSA-N. The full InChI is InChI=1S/C26H23N3O7S2/c1-3-35-17(30)13-28-24-21(38-26(28)34)18(15-6-5-11-27-12-15)19-20(37-24)23(32)29(22(19)31)16-9-7-14(8-10-16)25(33)36-4-2/h5-12,18-20H,3-4,13H2,1-2H3/t18-,19-,20+/m0/s1.

What are the key properties of ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 553.62 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 19248232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).