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

C28H21BrN2O4S2 — CID 19251310

About (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-methylphenyl)methoxy]phenyl]-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-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251310) has the molecular formula C28H21BrN2O4S2 and a molecular weight of 593.52 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-methylphenyl)methoxy]phenyl]-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-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251310
• Molecular Formula: C28H21BrN2O4S2
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.01
• IUPAC Name: (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1cccc(COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]34)cc2)c1
• InChI: InChI=1S/C28H21BrN2O4S2/c1-15-3-2-4-16(13-15)14-35-20-11-5-17(6-12-20)21-22-24(36-25-23(21)37-28(34)30-25)27(33)31(26(22)32)19-9-7-18(29)8-10-19/h2-13,21-22,24H,14H2,1H3,(H,30,34)/t21-,22-,24+/m0/s1
• InChIKey: LZDFAANHAOZTHU-WPFOTENUSA-N
• XLogP: 5.88
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylphenyl)methoxy]phenyl]-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-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251310) is (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-methylphenyl)methoxy]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 (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-methylphenyl)methoxy]phenyl]-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-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1cccc(COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]34)cc2)c1.

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

The InChIKey is LZDFAANHAOZTHU-WPFOTENUSA-N. The full InChI is InChI=1S/C28H21BrN2O4S2/c1-15-3-2-4-16(13-15)14-35-20-11-5-17(6-12-20)21-22-24(36-25-23(21)37-28(34)30-25)27(33)31(26(22)32)19-9-7-18(29)8-10-19/h2-13,21-22,24H,14H2,1H3,(H,30,34)/t21-,22-,24+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-methylphenyl)methoxy]phenyl]-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-methylphenyl)methoxy]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 593.52 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-methylphenyl)methoxy]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 19251310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).