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

C30H20Cl2F3N3O4S2 — CID 16635367

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

2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (PubChem CID 16635367) has the molecular formula C30H20Cl2F3N3O4S2 and a molecular weight of 678.54 g/mol. Its IUPAC name is 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 16635367
• Molecular Formula: C30H20Cl2F3N3O4S2
• Molecular Weight: 678.54 g/mol
• Exact Mass: 677.02
• IUPAC Name: 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1cccc(Cl)c1Cl)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2
• InChI: InChI=1S/C30H20Cl2F3N3O4S2/c1-14-6-2-3-11-19(14)36-20(39)13-37-28-25(44-29(37)42)21(17-9-5-10-18(31)23(17)32)22-24(43-28)27(41)38(26(22)40)16-8-4-7-15(12-16)30(33,34)35/h2-12,21-22,24H,13H2,1H3,(H,36,39)/t21-,22?,24?/m1/s1
• InChIKey: RZXSONHFAHDALM-ZLHNRXBCSA-N
• XLogP: 6.98
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.54
LogP ≤ 5	6.98
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-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (CID 16635367) is 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1cccc(Cl)c1Cl)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2.

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

The InChIKey is RZXSONHFAHDALM-ZLHNRXBCSA-N. The full InChI is InChI=1S/C30H20Cl2F3N3O4S2/c1-14-6-2-3-11-19(14)36-20(39)13-37-28-25(44-29(37)42)21(17-9-5-10-18(31)23(17)32)22-24(43-28)27(41)38(26(22)40)16-8-4-7-15(12-16)30(33,34)35/h2-12,21-22,24H,13H2,1H3,(H,36,39)/t21-,22?,24?/m1/s1.

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

2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 678.54 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 16635367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).