ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate

C25H22N2O7S2 — CID 19254702

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

ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate (PubChem CID 19254702) has the molecular formula C25H22N2O7S2 and a molecular weight of 526.59 g/mol. Its IUPAC name is ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
• PubChem CID: 19254702
• Molecular Formula: C25H22N2O7S2
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.09
• IUPAC Name: ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C25H22N2O7S2/c1-3-33-17(28)12-34-16-8-4-13(5-9-16)18-19-21(35-22-20(18)36-25(31)26-22)24(30)27(23(19)29)14-6-10-15(32-2)11-7-14/h4-11,18-19,21H,3,12H2,1-2H3,(H,26,31)/t18-,19-,21+/m0/s1
• InChIKey: HSZNSAAUSJGQQC-IRFCIJBXSA-N
• XLogP: 3.18
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
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 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate (CID 19254702) is ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate is CCOC(=O)COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1.

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

The InChIKey is HSZNSAAUSJGQQC-IRFCIJBXSA-N. The full InChI is InChI=1S/C25H22N2O7S2/c1-3-33-17(28)12-34-16-8-4-13(5-9-16)18-19-21(35-22-20(18)36-25(31)26-22)24(30)27(23(19)29)14-6-10-15(32-2)11-7-14/h4-11,18-19,21H,3,12H2,1-2H3,(H,26,31)/t18-,19-,21+/m0/s1.

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

ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate has a molecular weight of 526.59 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate is sourced from PubChem (CID 19254702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).