8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C30H31N3O6S2 — CID 21227456

About 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 21227456) has the molecular formula C30H31N3O6S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 21227456
• Molecular Formula: C30H31N3O6S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.17
• IUPAC Name: 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: CCOc1cc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1O
• InChI: InChI=1S/C30H31N3O6S2/c1-3-39-21-15-18(9-12-20(21)34)23-24-25(28(37)33(27(24)36)19-10-7-17(2)8-11-19)40-29-26(23)41-30(38)32(29)16-22(35)31-13-5-4-6-14-31/h7-12,15,23-25,34H,3-6,13-14,16H2,1-2H3
• InChIKey: YGMCUVGMQQCQPL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 109.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 21227456) is 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CCOc1cc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1O.

What is the InChIKey of 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is YGMCUVGMQQCQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S2/c1-3-39-21-15-18(9-12-20(21)34)23-24-25(28(37)33(27(24)36)19-10-7-17(2)8-11-19)40-29-26(23)41-30(38)32(29)16-22(35)31-13-5-4-6-14-31/h7-12,15,23-25,34H,3-6,13-14,16H2,1-2H3.

What are the key properties of 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 593.73 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 21227456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).