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

C28H21ClN2O5S2 — CID 43850222

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

8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850222) has the molecular formula C28H21ClN2O5S2 and a molecular weight of 565.07 g/mol. Its IUPAC name is 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850222
• Molecular Formula: C28H21ClN2O5S2
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.06
• IUPAC Name: 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H21ClN2O5S2/c1-35-20-13-16(9-12-19(20)36-14-15-7-10-17(29)11-8-15)21-22-24(37-25-23(21)38-28(34)30-25)27(33)31(26(22)32)18-5-3-2-4-6-18/h2-13,21-22,24H,14H2,1H3,(H,30,34)
• InChIKey: CCRNSQSUOQXPBD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850222) is 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-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 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is CCRNSQSUOQXPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O5S2/c1-35-20-13-16(9-12-19(20)36-14-15-7-10-17(29)11-8-15)21-22-24(37-25-23(21)38-28(34)30-25)27(33)31(26(22)32)18-5-3-2-4-6-18/h2-13,21-22,24H,14H2,1H3,(H,30,34).

What are the key properties of 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-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 565.07 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-11-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 43850222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).