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

C24H19ClN2O6S2 — CID 78580893

About ethyl 2-[3-[(8S)-11-(4-chlorophenyl)-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-[3-[(8S)-11-(4-chlorophenyl)-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 78580893) has the molecular formula C24H19ClN2O6S2 and a molecular weight of 531.01 g/mol. Its IUPAC name is ethyl 2-[3-[(8S)-11-(4-chlorophenyl)-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-[3-[(8S)-11-(4-chlorophenyl)-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: 78580893
• Molecular Formula: C24H19ClN2O6S2
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.04
• IUPAC Name: ethyl 2-[3-[(8S)-11-(4-chlorophenyl)-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)COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1
• InChI: InChI=1S/C24H19ClN2O6S2/c1-2-32-16(28)11-33-15-5-3-4-12(10-15)17-18-20(34-21-19(17)35-24(31)26-21)23(30)27(22(18)29)14-8-6-13(25)7-9-14/h3-10,17-18,20H,2,11H2,1H3,(H,26,31)/t17-,18?,20?/m1/s1
• InChIKey: NIVPMOPIBPQINZ-PGYGNJIDSA-N
• XLogP: 3.83
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
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-[3-[(8S)-11-(4-chlorophenyl)-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-[3-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate (CID 78580893) is ethyl 2-[3-[(8S)-11-(4-chlorophenyl)-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-[3-[(8S)-11-(4-chlorophenyl)-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-[3-[(8S)-11-(4-chlorophenyl)-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)COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1.

What is the InChIKey of ethyl 2-[3-[(8S)-11-(4-chlorophenyl)-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 NIVPMOPIBPQINZ-PGYGNJIDSA-N. The full InChI is InChI=1S/C24H19ClN2O6S2/c1-2-32-16(28)11-33-15-5-3-4-12(10-15)17-18-20(34-21-19(17)35-24(31)26-21)23(30)27(22(18)29)14-8-6-13(25)7-9-14/h3-10,17-18,20H,2,11H2,1H3,(H,26,31)/t17-,18?,20?/m1/s1.

What are the key properties of ethyl 2-[3-[(8S)-11-(4-chlorophenyl)-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-[3-[(8S)-11-(4-chlorophenyl)-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 531.01 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(8S)-11-(4-chlorophenyl)-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 78580893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).