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

C22H17N3O7S3 — CID 16963698

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

ethyl 2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 16963698) has the molecular formula C22H17N3O7S3 and a molecular weight of 531.59 g/mol. Its IUPAC name is ethyl 2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 16963698
• Molecular Formula: C22H17N3O7S3
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.02
• IUPAC Name: ethyl 2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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](c1cccs1)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2
• InChI: InChI=1S/C22H17N3O7S3/c1-2-32-14(26)10-23-21-18(35-22(23)29)15(13-4-3-9-33-13)16-17(34-21)20(28)24(19(16)27)11-5-7-12(8-6-11)25(30)31/h3-9,15-17H,2,10H2,1H3/t15-,16?,17?/m1/s1
• InChIKey: ZHCAWUPJKAZBQT-KLAILNCOSA-N
• XLogP: 3.24
• TPSA: 128.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 16963698) is ethyl 2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-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](c1cccs1)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2.

What is the InChIKey of ethyl 2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The InChIKey is ZHCAWUPJKAZBQT-KLAILNCOSA-N. The full InChI is InChI=1S/C22H17N3O7S3/c1-2-32-14(26)10-23-21-18(35-22(23)29)15(13-4-3-9-33-13)16-17(34-21)20(28)24(19(16)27)11-5-7-12(8-6-11)25(30)31/h3-9,15-17H,2,10H2,1H3/t15-,16?,17?/m1/s1.

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

ethyl 2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate has a molecular weight of 531.59 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is sourced from PubChem (CID 16963698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).