2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide

C30H21F3N4O8S2 — CID 21227596

About 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide

2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 21227596) has the molecular formula C30H21F3N4O8S2 and a molecular weight of 686.65 g/mol. Its IUPAC name is 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 21227596
• Molecular Formula: C30H21F3N4O8S2
• Molecular Weight: 686.65 g/mol
• Exact Mass: 686.08
• IUPAC Name: 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc(C2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)ccc1O
• InChI: InChI=1S/C30H21F3N4O8S2/c1-45-20-11-14(5-10-19(20)38)22-23-24(27(41)36(26(23)40)17-6-8-18(9-7-17)37(43)44)46-28-25(22)47-29(42)35(28)13-21(39)34-16-4-2-3-15(12-16)30(31,32)33/h2-12,22-24,38H,13H2,1H3,(H,34,39)
• InChIKey: OSNDZILGDRCQNU-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 161.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide (CID 21227596) is 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide is COc1cc(C2c3sc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)ccc1O.

What is the InChIKey of 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is OSNDZILGDRCQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O8S2/c1-45-20-11-14(5-10-19(20)38)22-23-24(27(41)36(26(23)40)17-6-8-18(9-7-17)37(43)44)46-28-25(22)47-29(42)35(28)13-21(39)34-16-4-2-3-15(12-16)30(31,32)33/h2-12,22-24,38H,13H2,1H3,(H,34,39).

What are the key properties of 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide?

2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 686.65 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-hydroxy-3-methoxyphenyl)-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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 21227596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).