(1R,8R,9R)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H20BrClN2O5S2 — CID 19251626

About (1R,8R,9R)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251626) has the molecular formula C28H20BrClN2O5S2 and a molecular weight of 643.97 g/mol. Its IUPAC name is (1R,8R,9R)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-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)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251626
• Molecular Formula: C28H20BrClN2O5S2
• Molecular Weight: 643.97 g/mol
• Exact Mass: 641.97
• IUPAC Name: (1R,8R,9R)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](c4cc(Br)ccc4OCc4ccc(Cl)cc4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C28H20BrClN2O5S2/c1-36-18-9-7-17(8-10-18)32-26(33)22-21(23-25(31-28(35)39-23)38-24(22)27(32)34)19-12-15(29)4-11-20(19)37-13-14-2-5-16(30)6-3-14/h2-12,21-22,24H,13H2,1H3,(H,31,35)/t21-,22-,24+/m0/s1
• InChIKey: HDGHAWVUMSYKBU-WPFOTENUSA-N
• XLogP: 6.24
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.97
LogP ≤ 5	6.24
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 (1R,8R,9R)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-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)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251626) is (1R,8R,9R)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-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)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-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)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc(N2C(=O)[C@H]3[C@H](c4cc(Br)ccc4OCc4ccc(Cl)cc4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

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

The InChIKey is HDGHAWVUMSYKBU-WPFOTENUSA-N. The full InChI is InChI=1S/C28H20BrClN2O5S2/c1-36-18-9-7-17(8-10-18)32-26(33)22-21(23-25(31-28(35)39-23)38-24(22)27(32)34)19-12-15(29)4-11-20(19)37-13-14-2-5-16(30)6-3-14/h2-12,21-22,24H,13H2,1H3,(H,31,35)/t21-,22-,24+/m0/s1.

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

(1R,8R,9R)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 643.97 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19251626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).