2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide

C28H22ClN3O4S2 — CID 19252294

About 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide

2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 19252294) has the molecular formula C28H22ClN3O4S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• PubChem CID: 19252294
• Molecular Formula: C28H22ClN3O4S2
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.07
• IUPAC Name: 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• SMILES: CC1(C)c2sc(=O)n(CC(=O)Nc3ccc4ccccc4c3)c2S[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21
• InChI: InChI=1S/C28H22ClN3O4S2/c1-28(2)21-22(25(35)32(24(21)34)19-11-8-17(29)9-12-19)37-26-23(28)38-27(36)31(26)14-20(33)30-18-10-7-15-5-3-4-6-16(15)13-18/h3-13,21-22H,14H2,1-2H3,(H,30,33)/t21-,22+/m1/s1
• InChIKey: CWDALVOILHRDBO-YADHBBJMSA-N
• XLogP: 5.30
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (CID 19252294) is 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is CC1(C)c2sc(=O)n(CC(=O)Nc3ccc4ccccc4c3)c2S[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21.

What is the InChIKey of 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The InChIKey is CWDALVOILHRDBO-YADHBBJMSA-N. The full InChI is InChI=1S/C28H22ClN3O4S2/c1-28(2)21-22(25(35)32(24(21)34)19-11-8-17(29)9-12-19)37-26-23(28)38-27(36)31(26)14-20(33)30-18-10-7-15-5-3-4-6-16(15)13-18/h3-13,21-22H,14H2,1-2H3,(H,30,33)/t21-,22+/m1/s1.

What are the key properties of 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide has a molecular weight of 564.09 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 19252294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).