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

C28H21N3O5S2 — CID 19254814

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

N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 19254814) has the molecular formula C28H21N3O5S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 19254814
• Molecular Formula: C28H21N3O5S2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.09
• IUPAC Name: N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1)Nc1ccccc1
• InChI: InChI=1S/C28H21N3O5S2/c32-20(29-17-7-3-1-4-8-17)15-36-19-13-11-16(12-14-19)21-22-24(37-25-23(21)38-28(35)30-25)27(34)31(26(22)33)18-9-5-2-6-10-18/h1-14,21-22,24H,15H2,(H,29,32)(H,30,35)/t21-,22-,24+/m0/s1
• InChIKey: YHLKHRAPXBJOIP-WPFOTENUSA-N
• XLogP: 4.25
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
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 N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 19254814) is N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

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

The canonical SMILES for N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1)Nc1ccccc1.

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

The InChIKey is YHLKHRAPXBJOIP-WPFOTENUSA-N. The full InChI is InChI=1S/C28H21N3O5S2/c32-20(29-17-7-3-1-4-8-17)15-36-19-13-11-16(12-14-19)21-22-24(37-25-23(21)38-28(35)30-25)27(34)31(26(22)33)18-9-5-2-6-10-18/h1-14,21-22,24H,15H2,(H,29,32)(H,30,35)/t21-,22-,24+/m0/s1.

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

N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 543.63 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 19254814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).