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

C29H23N3O6S2 — CID 78580922

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

2-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide (PubChem CID 78580922) has the molecular formula C29H23N3O6S2 and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-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-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
• PubChem CID: 78580922
• Molecular Formula: C29H23N3O6S2
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.10
• IUPAC Name: 2-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
• SMILES: COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCC(=O)Nc4ccccc4)C3C2=O)cc1
• InChI: InChI=1S/C29H23N3O6S2/c1-37-18-13-11-17(12-14-18)32-27(34)23-22(24-26(31-29(36)40-24)39-25(23)28(32)35)19-9-5-6-10-20(19)38-15-21(33)30-16-7-3-2-4-8-16/h2-14,22-23,25H,15H2,1H3,(H,30,33)(H,31,36)/t22-,23?,25?/m1/s1
• InChIKey: UEIIGDHLBSQJRJ-BJYSPHJKSA-N
• XLogP: 4.26
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-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-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide (CID 78580922) is 2-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-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-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-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-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide is COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCC(=O)Nc4ccccc4)C3C2=O)cc1.

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

The InChIKey is UEIIGDHLBSQJRJ-BJYSPHJKSA-N. The full InChI is InChI=1S/C29H23N3O6S2/c1-37-18-13-11-17(12-14-18)32-27(34)23-22(24-26(31-29(36)40-24)39-25(23)28(32)35)19-9-5-6-10-20(19)38-15-21(33)30-16-7-3-2-4-8-16/h2-14,22-23,25H,15H2,1H3,(H,30,33)(H,31,36)/t22-,23?,25?/m1/s1.

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

2-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-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 573.65 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-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 78580922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).