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

C29H22ClN3O5S2 — CID 43852051

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

2-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 43852051) has the molecular formula C29H22ClN3O5S2 and a molecular weight of 592.10 g/mol. Its IUPAC name is 2-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 43852051
• Molecular Formula: C29H22ClN3O5S2
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.07
• IUPAC Name: 2-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1cccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1
• InChI: InChI=1S/C29H22ClN3O5S2/c1-15-5-2-3-8-20(15)31-21(34)14-38-19-7-4-6-16(13-19)22-23-25(39-26-24(22)40-29(37)32-26)28(36)33(27(23)35)18-11-9-17(30)10-12-18/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)
• InChIKey: YRCWMGBBARNXHN-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-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide (CID 43852051) is 2-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1cccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1.

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

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

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

2-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide 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-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 43852051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).