N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

C30H22Cl2N4O8S2 — CID 43852343

About N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 43852343) has the molecular formula C30H22Cl2N4O8S2 and a molecular weight of 701.57 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 43852343
• Molecular Formula: C30H22Cl2N4O8S2
• Molecular Weight: 701.57 g/mol
• Exact Mass: 700.03
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H22Cl2N4O8S2/c1-2-43-21-11-14(3-10-20(21)44-13-22(37)33-15-4-9-18(31)19(32)12-15)23-24-26(45-27-25(23)46-30(40)34-27)29(39)35(28(24)38)16-5-7-17(8-6-16)36(41)42/h3-12,23-24,26H,2,13H2,1H3,(H,33,37)(H,34,40)
• InChIKey: WSYBTTZKVBCDHF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 160.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.57
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
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 N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 43852343) is N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is CCOc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The InChIKey is WSYBTTZKVBCDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N4O8S2/c1-2-43-21-11-14(3-10-20(21)44-13-22(37)33-15-4-9-18(31)19(32)12-15)23-24-26(45-27-25(23)46-30(40)34-27)29(39)35(28(24)38)16-5-7-17(8-6-16)36(41)42/h3-12,23-24,26H,2,13H2,1H3,(H,33,37)(H,34,40).

What are the key properties of N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 701.57 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 43852343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).