2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

C26H19N3O6S2 — CID 16635881

About 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16635881) has the molecular formula C26H19N3O6S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 16635881
• Molecular Formula: C26H19N3O6S2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.07
• IUPAC Name: 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1ccco1)C1C(=O)N(c3ccccc3)C(=O)C1S2)Nc1ccc(O)cc1
• InChI: InChI=1S/C26H19N3O6S2/c30-16-10-8-14(9-11-16)27-18(31)13-28-25-22(37-26(28)34)19(17-7-4-12-35-17)20-21(36-25)24(33)29(23(20)32)15-5-2-1-3-6-15/h1-12,19-21,30H,13H2,(H,27,31)/t19-,20?,21?/m1/s1
• InChIKey: NEDGIEUJXFQMNH-QNGMFEMESA-N
• XLogP: 3.64
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 16635881) is 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1ccco1)C1C(=O)N(c3ccccc3)C(=O)C1S2)Nc1ccc(O)cc1.

What is the InChIKey of 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is NEDGIEUJXFQMNH-QNGMFEMESA-N. The full InChI is InChI=1S/C26H19N3O6S2/c30-16-10-8-14(9-11-16)27-18(31)13-28-25-22(37-26(28)34)19(17-7-4-12-35-17)20-21(36-25)24(33)29(23(20)32)15-5-2-1-3-6-15/h1-12,19-21,30H,13H2,(H,27,31)/t19-,20?,21?/m1/s1.

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

2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 533.59 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16635881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).