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

C27H20FN3O6S2 — CID 16636391

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

2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 16636391) has the molecular formula C27H20FN3O6S2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 16636391
• Molecular Formula: C27H20FN3O6S2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.08
• IUPAC Name: 2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccco2)C2C(=O)N(c4ccc(F)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C27H20FN3O6S2/c1-36-17-10-6-15(7-11-17)29-19(32)13-30-26-23(39-27(30)35)20(18-3-2-12-37-18)21-22(38-26)25(34)31(24(21)33)16-8-4-14(28)5-9-16/h2-12,20-22H,13H2,1H3,(H,29,32)/t20-,21?,22?/m1/s1
• InChIKey: OQCPSACRMAUCBF-ITAUSPCMSA-N
• XLogP: 4.09
• TPSA: 110.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (CID 16636391) is 2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccco2)C2C(=O)N(c4ccc(F)cc4)C(=O)C2S3)cc1.

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

The InChIKey is OQCPSACRMAUCBF-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H20FN3O6S2/c1-36-17-10-6-15(7-11-17)29-19(32)13-30-26-23(39-27(30)35)20(18-3-2-12-37-18)21-22(38-26)25(34)31(24(21)33)16-8-4-14(28)5-9-16/h2-12,20-22H,13H2,1H3,(H,29,32)/t20-,21?,22?/m1/s1.

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

2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 565.60 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16636391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).