2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C29H17Cl2F3N4O6S2 — CID 19248446

About 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19248446) has the molecular formula C29H17Cl2F3N4O6S2 and a molecular weight of 709.51 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19248446
• Molecular Formula: C29H17Cl2F3N4O6S2
• Molecular Weight: 709.51 g/mol
• Exact Mass: 707.99
• IUPAC Name: 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1S2)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H17Cl2F3N4O6S2/c30-17-6-3-4-15(22(17)31)20-21-23(26(41)37(25(21)40)13-8-10-14(11-9-13)38(43)44)45-27-24(20)46-28(42)36(27)12-19(39)35-18-7-2-1-5-16(18)29(32,33)34/h1-11,20-21,23H,12H2,(H,35,39)/t20-,21-,23+/m0/s1
• InChIKey: KPDKTAYDYBIYKV-QNWVGRARSA-N
• XLogP: 6.58
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.51
LogP ≤ 5	6.58
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': '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-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19248446) is 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1S2)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is KPDKTAYDYBIYKV-QNWVGRARSA-N. The full InChI is InChI=1S/C29H17Cl2F3N4O6S2/c30-17-6-3-4-15(22(17)31)20-21-23(26(41)37(25(21)40)13-8-10-14(11-9-13)38(43)44)45-27-24(20)46-28(42)36(27)12-19(39)35-18-7-2-1-5-16(18)29(32,33)34/h1-11,20-21,23H,12H2,(H,35,39)/t20-,21-,23+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 709.51 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19248446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).