(1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H22Cl3N3O4S2 — CID 19247861

About (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19247861) has the molecular formula C27H22Cl3N3O4S2 and a molecular weight of 622.98 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19247861
• Molecular Formula: C27H22Cl3N3O4S2
• Molecular Weight: 622.98 g/mol
• Exact Mass: 621.01
• IUPAC Name: (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1S2)N1CCCCC1
• InChI: InChI=1S/C27H22Cl3N3O4S2/c28-14-7-9-15(10-8-14)33-24(35)20-19(16-5-4-6-17(29)21(16)30)23-26(38-22(20)25(33)36)32(27(37)39-23)13-18(34)31-11-2-1-3-12-31/h4-10,19-20,22H,1-3,11-13H2/t19-,20-,22+/m0/s1
• InChIKey: BFXKBVIUAWCGQB-JAXLGGSGSA-N
• XLogP: 5.68
• TPSA: 79.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.98
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
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 (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19247861) is (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1S2)N1CCCCC1.

What is the InChIKey of (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is BFXKBVIUAWCGQB-JAXLGGSGSA-N. The full InChI is InChI=1S/C27H22Cl3N3O4S2/c28-14-7-9-15(10-8-14)33-24(35)20-19(16-5-4-6-17(29)21(16)30)23-26(38-22(20)25(33)36)32(27(37)39-23)13-18(34)31-11-2-1-3-12-31/h4-10,19-20,22H,1-3,11-13H2/t19-,20-,22+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 622.98 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19247861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).