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

C28H17Cl3FN3O4S2 — CID 16636504

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

2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 16636504) has the molecular formula C28H17Cl3FN3O4S2 and a molecular weight of 648.95 g/mol. Its IUPAC name is 2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 16636504
• Molecular Formula: C28H17Cl3FN3O4S2
• Molecular Weight: 648.95 g/mol
• Exact Mass: 646.97
• IUPAC Name: 2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H17Cl3FN3O4S2/c29-14-3-1-13(2-4-14)21-22-23(26(38)35(25(22)37)17-8-5-15(32)6-9-17)40-27-24(21)41-28(39)34(27)12-20(36)33-16-7-10-18(30)19(31)11-16/h1-11,21-23H,12H2,(H,33,36)/t21-,22?,23?/m1/s1
• InChIKey: PKJPGYWHLKTCCX-DDRJZQQSSA-N
• XLogP: 6.44
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.95
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (CID 16636504) is 2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is PKJPGYWHLKTCCX-DDRJZQQSSA-N. The full InChI is InChI=1S/C28H17Cl3FN3O4S2/c29-14-3-1-13(2-4-14)21-22-23(26(38)35(25(22)37)17-8-5-15(32)6-9-17)40-27-24(21)41-28(39)34(27)12-20(36)33-16-7-10-18(30)19(31)11-16/h1-11,21-23H,12H2,(H,33,36)/t21-,22?,23?/m1/s1.

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

2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 648.95 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 16636504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).