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

C29H22ClN3O5S2 — CID 43851858

About 2-[4-chloro-2-[11-(4-methylphenyl)-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-[4-chloro-2-[11-(4-methylphenyl)-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 43851858) has the molecular formula C29H22ClN3O5S2 and a molecular weight of 592.10 g/mol. Its IUPAC name is 2-[4-chloro-2-[11-(4-methylphenyl)-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-[4-chloro-2-[11-(4-methylphenyl)-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: 43851858
• Molecular Formula: C29H22ClN3O5S2
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.07
• IUPAC Name: 2-[4-chloro-2-[11-(4-methylphenyl)-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: Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cc(Cl)ccc4OCC(=O)Nc4ccccc4)C3C2=O)cc1
• InChI: InChI=1S/C29H22ClN3O5S2/c1-15-7-10-18(11-8-15)33-27(35)23-22(24-26(32-29(37)40-24)39-25(23)28(33)36)19-13-16(30)9-12-20(19)38-14-21(34)31-17-5-3-2-4-6-17/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)
• InChIKey: RECMJCNLDNYPFX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.10
LogP ≤ 5	5.21
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-[11-(4-methylphenyl)-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-[4-chloro-2-[11-(4-methylphenyl)-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 43851858) is 2-[4-chloro-2-[11-(4-methylphenyl)-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-[4-chloro-2-[11-(4-methylphenyl)-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-[4-chloro-2-[11-(4-methylphenyl)-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 Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cc(Cl)ccc4OCC(=O)Nc4ccccc4)C3C2=O)cc1.

What is the InChIKey of 2-[4-chloro-2-[11-(4-methylphenyl)-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 RECMJCNLDNYPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O5S2/c1-15-7-10-18(11-8-15)33-27(35)23-22(24-26(32-29(37)40-24)39-25(23)28(33)36)19-13-16(30)9-12-20(19)38-14-21(34)31-17-5-3-2-4-6-17/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37).

What are the key properties of 2-[4-chloro-2-[11-(4-methylphenyl)-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-[4-chloro-2-[11-(4-methylphenyl)-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 592.10 g/mol, XLogP of 5.21, 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-[11-(4-methylphenyl)-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 43851858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).