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

C28H19BrCl2N2O5S2 — CID 78578492

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

(8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78578492) has the molecular formula C28H19BrCl2N2O5S2 and a molecular weight of 678.41 g/mol. Its IUPAC name is (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)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: (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78578492
• Molecular Formula: C28H19BrCl2N2O5S2
• Molecular Weight: 678.41 g/mol
• Exact Mass: 675.93
• IUPAC Name: (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)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]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H19BrCl2N2O5S2/c1-37-20-10-13(3-9-19(20)38-12-14-2-6-16(30)11-18(14)31)21-22-24(39-25-23(21)40-28(36)32-25)27(35)33(26(22)34)17-7-4-15(29)5-8-17/h2-11,21-22,24H,12H2,1H3,(H,32,36)/t21-,22?,24?/m1/s1
• InChIKey: HAWHMDQGWLBPOY-ZLHNRXBCSA-N
• XLogP: 6.89
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.41
LogP ≤ 5	6.89
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 (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)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 (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78578492) is (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)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 (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)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 (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)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]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)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 HAWHMDQGWLBPOY-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H19BrCl2N2O5S2/c1-37-20-10-13(3-9-19(20)38-12-14-2-6-16(30)11-18(14)31)21-22-24(39-25-23(21)40-28(36)32-25)27(35)33(26(22)34)17-7-4-15(29)5-8-17/h2-11,21-22,24H,12H2,1H3,(H,32,36)/t21-,22?,24?/m1/s1.

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

(8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)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 678.41 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-bromophenyl)-8-[4-[(2,4-dichlorophenyl)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 78578492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).