2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide

C28H20ClN3O5S2 — CID 78580593

About 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide

2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide (PubChem CID 78580593) has the molecular formula C28H20ClN3O5S2 and a molecular weight of 578.07 g/mol. Its IUPAC name is 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
• PubChem CID: 78580593
• Molecular Formula: C28H20ClN3O5S2
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.05
• IUPAC Name: 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccc(Cl)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccccc1
• InChI: InChI=1S/C28H20ClN3O5S2/c29-15-11-12-19(37-14-20(33)30-16-7-3-1-4-8-16)18(13-15)21-22-24(38-25-23(21)39-28(36)31-25)27(35)32(26(22)34)17-9-5-2-6-10-17/h1-13,21-22,24H,14H2,(H,30,33)(H,31,36)/t21-,22?,24?/m1/s1
• InChIKey: QMQLPFZTYVINPF-ZLHNRXBCSA-N
• XLogP: 4.90
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	4.90
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 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide (CID 78580593) is 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide is O=C(COc1ccc(Cl)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccccc1.

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

The InChIKey is QMQLPFZTYVINPF-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H20ClN3O5S2/c29-15-11-12-19(37-14-20(33)30-16-7-3-1-4-8-16)18(13-15)21-22-24(38-25-23(21)39-28(36)31-25)27(35)32(26(22)34)17-9-5-2-6-10-17/h1-13,21-22,24H,14H2,(H,30,33)(H,31,36)/t21-,22?,24?/m1/s1.

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

2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide has a molecular weight of 578.07 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 78580593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).