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

C28H20BrClN2O5S2 — CID 19251298

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

(1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251298) has the molecular formula C28H20BrClN2O5S2 and a molecular weight of 643.97 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-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)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251298
• Molecular Formula: C28H20BrClN2O5S2
• Molecular Weight: 643.97 g/mol
• Exact Mass: 641.97
• IUPAC Name: (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C28H20BrClN2O5S2/c1-36-20-12-15(5-10-19(20)37-13-14-3-2-4-17(30)11-14)21-22-24(38-25-23(21)39-28(35)31-25)27(34)32(26(22)33)18-8-6-16(29)7-9-18/h2-12,21-22,24H,13H2,1H3,(H,31,35)/t21-,22-,24+/m0/s1
• InChIKey: UDSLOZCAOLIOCM-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)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-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)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251298) is (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-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)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-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)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)ccc1OCc1cccc(Cl)c1.

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

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

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

(1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-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)-11-(4-bromophenyl)-8-[4-[(3-chlorophenyl)methoxy]-3-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 19251298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).