(8R)-8-(4-tert-butylphenyl)-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

C24H27N3O5S2 — CID 43846692

About (8R)-8-(4-tert-butylphenyl)-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

(8R)-8-(4-tert-butylphenyl)-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 43846692) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (8R)-8-(4-tert-butylphenyl)-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: (8R)-8-(4-tert-butylphenyl)-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: 43846692
• Molecular Formula: C24H27N3O5S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.14
• IUPAC Name: (8R)-8-(4-tert-butylphenyl)-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: CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)NC(=O)C32)cc1
• InChI: InChI=1S/C24H27N3O5S2/c1-24(2,3)14-6-4-13(5-7-14)16-17-18(21(30)25-20(17)29)33-22-19(16)34-23(31)27(22)12-15(28)26-8-10-32-11-9-26/h4-7,16-18H,8-12H2,1-3H3,(H,25,29,30)/t16-,17?,18?/m0/s1
• InChIKey: HMBPQDABNOYYKJ-AOCRQIFASA-N
• XLogP: 1.94
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (8R)-8-(4-tert-butylphenyl)-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 (8R)-8-(4-tert-butylphenyl)-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 43846692) is (8R)-8-(4-tert-butylphenyl)-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 (8R)-8-(4-tert-butylphenyl)-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 (8R)-8-(4-tert-butylphenyl)-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 CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)NC(=O)C32)cc1.

What is the InChIKey of (8R)-8-(4-tert-butylphenyl)-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 HMBPQDABNOYYKJ-AOCRQIFASA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-24(2,3)14-6-4-13(5-7-14)16-17-18(21(30)25-20(17)29)33-22-19(16)34-23(31)27(22)12-15(28)26-8-10-32-11-9-26/h4-7,16-18H,8-12H2,1-3H3,(H,25,29,30)/t16-,17?,18?/m0/s1.

What are the key properties of (8R)-8-(4-tert-butylphenyl)-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?

(8R)-8-(4-tert-butylphenyl)-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 501.63 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-(4-tert-butylphenyl)-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 43846692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).