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

C25H21ClN2O5S2 — CID 16634559

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

ethyl 2-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 16634559) has the molecular formula C25H21ClN2O5S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is ethyl 2-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 16634559
• Molecular Formula: C25H21ClN2O5S2
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.06
• IUPAC Name: ethyl 2-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-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(Cl)cc1)C1C(=O)N(c3ccc(C)cc3)C(=O)C1S2
• InChI: InChI=1S/C25H21ClN2O5S2/c1-3-33-17(29)12-27-24-21(35-25(27)32)18(14-6-8-15(26)9-7-14)19-20(34-24)23(31)28(22(19)30)16-10-4-13(2)5-11-16/h4-11,18-20H,3,12H2,1-2H3/t18-,19?,20?/m1/s1
• InChIKey: VXKBALBTIIUXCV-XEVCZEQESA-N
• XLogP: 4.23
• TPSA: 85.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 16634559) is ethyl 2-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-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-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-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(Cl)cc1)C1C(=O)N(c3ccc(C)cc3)C(=O)C1S2.

What is the InChIKey of ethyl 2-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-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 VXKBALBTIIUXCV-XEVCZEQESA-N. The full InChI is InChI=1S/C25H21ClN2O5S2/c1-3-33-17(29)12-27-24-21(35-25(27)32)18(14-6-8-15(26)9-7-14)19-20(34-24)23(31)28(22(19)30)16-10-4-13(2)5-11-16/h4-11,18-20H,3,12H2,1-2H3/t18-,19?,20?/m1/s1.

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

ethyl 2-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-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 529.04 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(8S)-8-(4-chlorophenyl)-11-(4-methylphenyl)-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 16634559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).