11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C20H13ClN2O3S2 — CID 3647260

IUPAC11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1C2Sc3[nH]c(=O)sc3C(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O3S2/c21-11-6-8-12(9-7-11)23-18(24)14-13(10-4-2-1-3-5-10)15-17(22-20(26)28-15)27-16(14)19(23)25/h1-9,13-14,16H,(H,22,26)
InChIKeyWJWCKMBMZIMZKF-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.89
Rot. Bonds2

About 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 3647260) has the molecular formula C20H13ClN2O3S2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID3647260
Molecular FormulaC20H13ClN2O3S2
Molecular Weight428.92 g/mol
Exact Mass428.01
IUPAC Name11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1C2Sc3[nH]c(=O)sc3C(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O3S2/c21-11-6-8-12(9-7-11)23-18(24)14-13(10-4-2-1-3-5-10)15-17(22-20(26)28-15)27-16(14)19(23)25/h1-9,13-14,16H,(H,22,26)
InChIKeyWJWCKMBMZIMZKF-UHFFFAOYSA-N
XLogP3.89
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 3647260) is 11-(4-chlorophenyl)-8-phenyl-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 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1C2Sc3[nH]c(=O)sc3C(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is WJWCKMBMZIMZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3S2/c21-11-6-8-12(9-7-11)23-18(24)14-13(10-4-2-1-3-5-10)15-17(22-20(26)28-15)27-16(14)19(23)25/h1-9,13-14,16H,(H,22,26).
What are the key properties of 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 428.92 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 3647260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).