N-(4-methoxyphenyl)-2-[2-[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

C29H22N4O8S2 — CID 43852353

About N-(4-methoxyphenyl)-2-[2-[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-(4-methoxyphenyl)-2-[2-[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 43852353) has the molecular formula C29H22N4O8S2 and a molecular weight of 618.65 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[2-[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-(4-methoxyphenyl)-2-[2-[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: 43852353
• Molecular Formula: C29H22N4O8S2
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.09
• IUPAC Name: N-(4-methoxyphenyl)-2-[2-[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: COc1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1
• InChI: InChI=1S/C29H22N4O8S2/c1-40-18-12-6-15(7-13-18)30-21(34)14-41-20-5-3-2-4-19(20)22-23-25(42-26-24(22)43-29(37)31-26)28(36)32(27(23)35)16-8-10-17(11-9-16)33(38)39/h2-13,22-23,25H,14H2,1H3,(H,30,34)(H,31,37)
• InChIKey: UMPWKHZNXHLLEP-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 160.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	4.17
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-(4-methoxyphenyl)-2-[2-[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-(4-methoxyphenyl)-2-[2-[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 43852353) is N-(4-methoxyphenyl)-2-[2-[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-(4-methoxyphenyl)-2-[2-[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-(4-methoxyphenyl)-2-[2-[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 COc1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[2-[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 UMPWKHZNXHLLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O8S2/c1-40-18-12-6-15(7-13-18)30-21(34)14-41-20-5-3-2-4-19(20)22-23-25(42-26-24(22)43-29(37)31-26)28(36)32(27(23)35)16-8-10-17(11-9-16)33(38)39/h2-13,22-23,25H,14H2,1H3,(H,30,34)(H,31,37).

What are the key properties of N-(4-methoxyphenyl)-2-[2-[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-(4-methoxyphenyl)-2-[2-[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 618.65 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[2-[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 43852353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).