(8S)-8-(4-methoxyphenyl)-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

C29H29N3O5S2 — CID 103596338

About (8S)-8-(4-methoxyphenyl)-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

(8S)-8-(4-methoxyphenyl)-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 103596338) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is (8S)-8-(4-methoxyphenyl)-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: (8S)-8-(4-methoxyphenyl)-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: 103596338
• Molecular Formula: C29H29N3O5S2
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.15
• IUPAC Name: (8S)-8-(4-methoxyphenyl)-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: COc1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C29H29N3O5S2/c1-17-6-10-19(11-7-17)32-26(34)23-22(18-8-12-20(37-2)13-9-18)25-28(38-24(23)27(32)35)31(29(36)39-25)16-21(33)30-14-4-3-5-15-30/h6-13,22-24H,3-5,14-16H2,1-2H3/t22-,23?,24?/m1/s1
• InChIKey: UCLGEBKOMGQYQB-ZKMFCFPVSA-N
• XLogP: 4.04
• TPSA: 88.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
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 (8S)-8-(4-methoxyphenyl)-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 (8S)-8-(4-methoxyphenyl)-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 103596338) is (8S)-8-(4-methoxyphenyl)-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 (8S)-8-(4-methoxyphenyl)-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 (8S)-8-(4-methoxyphenyl)-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 COc1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1.

What is the InChIKey of (8S)-8-(4-methoxyphenyl)-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 UCLGEBKOMGQYQB-ZKMFCFPVSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-17-6-10-19(11-7-17)32-26(34)23-22(18-8-12-20(37-2)13-9-18)25-28(38-24(23)27(32)35)31(29(36)39-25)16-21(33)30-14-4-3-5-15-30/h6-13,22-24H,3-5,14-16H2,1-2H3/t22-,23?,24?/m1/s1.

What are the key properties of (8S)-8-(4-methoxyphenyl)-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?

(8S)-8-(4-methoxyphenyl)-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 563.70 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(4-methoxyphenyl)-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 103596338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).