(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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

C28H27N3O6S2 — CID 19247338

About (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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

(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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 19247338) has the molecular formula C28H27N3O6S2 and a molecular weight of 565.67 g/mol. Its IUPAC name is (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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: (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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: 19247338
• Molecular Formula: C28H27N3O6S2
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.13
• IUPAC Name: (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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: COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)N3CCOCC3)c2S[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C28H27N3O6S2/c1-16-7-9-17(10-8-16)31-25(33)22-21(18-5-3-4-6-19(18)36-2)24-27(38-23(22)26(31)34)30(28(35)39-24)15-20(32)29-11-13-37-14-12-29/h3-10,21-23H,11-15H2,1-2H3/t21-,22-,23+/m0/s1
• InChIKey: FCXULBKGYSDDNP-RJGXRXQPSA-N
• XLogP: 2.88
• TPSA: 98.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
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 (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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 (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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 19247338) is (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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 (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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 (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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 COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)N3CCOCC3)c2S[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12.

What is the InChIKey of (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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 FCXULBKGYSDDNP-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H27N3O6S2/c1-16-7-9-17(10-8-16)31-25(33)22-21(18-5-3-4-6-19(18)36-2)24-27(38-23(22)26(31)34)30(28(35)39-24)15-20(32)29-11-13-37-14-12-29/h3-10,21-23H,11-15H2,1-2H3/t21-,22-,23+/m0/s1.

What are the key properties of (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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?

(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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 565.67 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-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 19247338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).