2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide

C34H26N4O8S2 — CID 78580137

About 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide

2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide (PubChem CID 78580137) has the molecular formula C34H26N4O8S2 and a molecular weight of 682.74 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide
• PubChem CID: 78580137
• Molecular Formula: C34H26N4O8S2
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.12
• IUPAC Name: 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C34H26N4O8S2/c1-2-45-25-16-20(8-14-24(25)46-17-26(39)35-21-9-7-18-5-3-4-6-19(18)15-21)27-28-30(47-31-29(27)48-34(42)36-31)33(41)37(32(28)40)22-10-12-23(13-11-22)38(43)44/h3-16,27-28,30H,2,17H2,1H3,(H,35,39)(H,36,42)/t27-,28?,30?/m1/s1
• InChIKey: IFPILKAFISSXML-NGOKIVCOSA-N
• XLogP: 5.71
• TPSA: 160.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	5.71
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 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide (CID 78580137) is 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide?

The InChIKey is IFPILKAFISSXML-NGOKIVCOSA-N. The full InChI is InChI=1S/C34H26N4O8S2/c1-2-45-25-16-20(8-14-24(25)46-17-26(39)35-21-9-7-18-5-3-4-6-19(18)15-21)27-28-30(47-31-29(27)48-34(42)36-31)33(41)37(32(28)40)22-10-12-23(13-11-22)38(43)44/h3-16,27-28,30H,2,17H2,1H3,(H,35,39)(H,36,42)/t27-,28?,30?/m1/s1.

What are the key properties of 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide?

2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide has a molecular weight of 682.74 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(8S)-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]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 78580137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).