2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide

C33H24ClN3O5S2 — CID 78579589

About 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide

2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide (PubChem CID 78579589) has the molecular formula C33H24ClN3O5S2 and a molecular weight of 642.16 g/mol. Its IUPAC name is 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide
• PubChem CID: 78579589
• Molecular Formula: C33H24ClN3O5S2
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.08
• IUPAC Name: 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide
• SMILES: Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4cc(Cl)ccc4OCC(=O)Nc4ccc5ccccc5c4)C3C2=O)cc1
• InChI: InChI=1S/C33H24ClN3O5S2/c1-17-6-11-22(12-7-17)37-31(39)27-26(28-30(36-33(41)44-28)43-29(27)32(37)40)23-15-20(34)9-13-24(23)42-16-25(38)35-21-10-8-18-4-2-3-5-19(18)14-21/h2-15,26-27,29H,16H2,1H3,(H,35,38)(H,36,41)/t26-,27?,29?/m1/s1
• InChIKey: RFJRJUJJRVLHSW-JTENNJLISA-N
• XLogP: 6.36
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.16
LogP ≤ 5	6.36
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)-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-naphthalen-2-ylacetamide?

The IUPAC name of 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide (CID 78579589) is 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide is Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4cc(Cl)ccc4OCC(=O)Nc4ccc5ccccc5c4)C3C2=O)cc1.

What is the InChIKey of 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide?

The InChIKey is RFJRJUJJRVLHSW-JTENNJLISA-N. The full InChI is InChI=1S/C33H24ClN3O5S2/c1-17-6-11-22(12-7-17)37-31(39)27-26(28-30(36-33(41)44-28)43-29(27)32(37)40)23-15-20(34)9-13-24(23)42-16-25(38)35-21-10-8-18-4-2-3-5-19(18)14-21/h2-15,26-27,29H,16H2,1H3,(H,35,38)(H,36,41)/t26-,27?,29?/m1/s1.

What are the key properties of 2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide?

2-[4-chloro-2-[(8S)-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-naphthalen-2-ylacetamide has a molecular weight of 642.16 g/mol, XLogP of 6.36, 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)-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-naphthalen-2-ylacetamide is sourced from PubChem (CID 78579589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).