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

C25H21BrN2O6S2 — CID 19247690

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

ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 19247690) has the molecular formula C25H21BrN2O6S2 and a molecular weight of 589.49 g/mol. Its IUPAC name is ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 19247690
• Molecular Formula: C25H21BrN2O6S2
• Molecular Weight: 589.49 g/mol
• Exact Mass: 588.00
• IUPAC Name: ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2
• InChI: InChI=1S/C25H21BrN2O6S2/c1-3-34-17(29)12-27-24-21(36-25(27)32)18(13-4-10-16(33-2)11-5-13)19-20(35-24)23(31)28(22(19)30)15-8-6-14(26)7-9-15/h4-11,18-20H,3,12H2,1-2H3/t18-,19-,20+/m0/s1
• InChIKey: CMVUEDMYNLTKQQ-SLFFLAALSA-N
• XLogP: 4.04
• TPSA: 94.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
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-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The IUPAC name of ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 19247690) is ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2.

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

The InChIKey is CMVUEDMYNLTKQQ-SLFFLAALSA-N. The full InChI is InChI=1S/C25H21BrN2O6S2/c1-3-34-17(29)12-27-24-21(36-25(27)32)18(13-4-10-16(33-2)11-5-13)19-20(35-24)23(31)28(22(19)30)15-8-6-14(26)7-9-15/h4-11,18-20H,3,12H2,1-2H3/t18-,19-,20+/m0/s1.

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

ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate has a molecular weight of 589.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is sourced from PubChem (CID 19247690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).