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

C24H17Cl2N3O7S2 — CID 16963699

About ethyl 2-[(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 16963699) has the molecular formula C24H17Cl2N3O7S2 and a molecular weight of 594.45 g/mol. Its IUPAC name is ethyl 2-[(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 16963699
• Molecular Formula: C24H17Cl2N3O7S2
• Molecular Weight: 594.45 g/mol
• Exact Mass: 592.99
• IUPAC Name: ethyl 2-[(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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](c1cccc(Cl)c1Cl)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2
• InChI: InChI=1S/C24H17Cl2N3O7S2/c1-2-36-15(30)10-27-23-20(38-24(27)33)16(13-4-3-5-14(25)18(13)26)17-19(37-23)22(32)28(21(17)31)11-6-8-12(9-7-11)29(34)35/h3-9,16-17,19H,2,10H2,1H3/t16-,17?,19?/m1/s1
• InChIKey: UPZPRYNESNMXMP-LRYGQEGESA-N
• XLogP: 4.48
• TPSA: 128.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 16963699) is ethyl 2-[(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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](c1cccc(Cl)c1Cl)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2.

What is the InChIKey of ethyl 2-[(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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 UPZPRYNESNMXMP-LRYGQEGESA-N. The full InChI is InChI=1S/C24H17Cl2N3O7S2/c1-2-36-15(30)10-27-23-20(38-24(27)33)16(13-4-3-5-14(25)18(13)26)17-19(37-23)22(32)28(21(17)31)11-6-8-12(9-7-11)29(34)35/h3-9,16-17,19H,2,10H2,1H3/t16-,17?,19?/m1/s1.

What are the key properties of ethyl 2-[(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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 594.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-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 16963699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).