(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C23H18ClNO2S — CID 124714478

About (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124714478) has the molecular formula C23H18ClNO2S and a molecular weight of 407.92 g/mol. Its IUPAC name is (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 124714478
• Molecular Formula: C23H18ClNO2S
• Molecular Weight: 407.92 g/mol
• Exact Mass: 407.07
• IUPAC Name: (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1c1ccc(Sc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C23H18ClNO2S/c24-12-1-5-14(6-2-12)28-15-7-3-13(4-8-15)25-22(26)20-16-9-10-17(19-11-18(16)19)21(20)23(25)27/h1-10,16-21H,11H2/t16-,17-,18-,19-,20-,21+/m0/s1
• InChIKey: LAKVKYNDFCWXOZ-HXIANDDZSA-N
• XLogP: 5.05
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124714478) is (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

What is the SMILES notation for (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The canonical SMILES for (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1c1ccc(Sc2ccc(Cl)cc2)cc1.

What is the InChIKey of (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The InChIKey is LAKVKYNDFCWXOZ-HXIANDDZSA-N. The full InChI is InChI=1S/C23H18ClNO2S/c24-12-1-5-14(6-2-12)28-15-7-3-13(4-8-15)25-22(26)20-16-9-10-17(19-11-18(16)19)21(20)23(25)27/h1-10,16-21H,11H2/t16-,17-,18-,19-,20-,21+/m0/s1.

What are the key properties of (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 407.92 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124714478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).