(8S)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H27BrN4O5S2 — CID 16634675

About (8S)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-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-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16634675) has the molecular formula C28H27BrN4O5S2 and a molecular weight of 643.58 g/mol. Its IUPAC name is (8S)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-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-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 16634675
• Molecular Formula: C28H27BrN4O5S2
• Molecular Weight: 643.58 g/mol
• Exact Mass: 642.06
• IUPAC Name: (8S)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: CN(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C28H27BrN4O5S2/c1-30(2)18-7-3-16(4-8-18)21-22-23(26(36)33(25(22)35)19-9-5-17(29)6-10-19)39-27-24(21)40-28(37)32(27)15-20(34)31-11-13-38-14-12-31/h3-10,21-23H,11-15H2,1-2H3/t21-,22?,23?/m1/s1
• InChIKey: VCQGRNCHKGYJOS-DDRJZQQSSA-N
• XLogP: 3.39
• TPSA: 92.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-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-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16634675) is (8S)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-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-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-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-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CN(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1.

What is the InChIKey of (8S)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is VCQGRNCHKGYJOS-DDRJZQQSSA-N. The full InChI is InChI=1S/C28H27BrN4O5S2/c1-30(2)18-7-3-16(4-8-18)21-22-23(26(36)33(25(22)35)19-9-5-17(29)6-10-19)39-27-24(21)40-28(37)32(27)15-20(34)31-11-13-38-14-12-31/h3-10,21-23H,11-15H2,1-2H3/t21-,22?,23?/m1/s1.

What are the key properties of (8S)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-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-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 643.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16634675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).