(8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C29H24N2O5S2 — CID 78578471

About (8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78578471) has the molecular formula C29H24N2O5S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is (8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-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-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78578471
• Molecular Formula: C29H24N2O5S2
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.11
• IUPAC Name: (8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCc4cccc(C)c4)C3C2=O)cc1
• InChI: InChI=1S/C29H24N2O5S2/c1-16-6-5-7-17(14-16)15-36-21-9-4-3-8-20(21)22-23-25(37-26-24(22)38-29(34)30-26)28(33)31(27(23)32)18-10-12-19(35-2)13-11-18/h3-14,22-23,25H,15H2,1-2H3,(H,30,34)/t22-,23?,25?/m1/s1
• InChIKey: LAYAKKXSCZVHOG-BJYSPHJKSA-N
• XLogP: 5.13
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-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-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78578471) is (8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-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-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-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-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCc4cccc(C)c4)C3C2=O)cc1.

What is the InChIKey of (8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is LAYAKKXSCZVHOG-BJYSPHJKSA-N. The full InChI is InChI=1S/C29H24N2O5S2/c1-16-6-5-7-17(14-16)15-36-21-9-4-3-8-20(21)22-23-25(37-26-24(22)38-29(34)30-26)28(33)31(27(23)32)18-10-12-19(35-2)13-11-18/h3-14,22-23,25H,15H2,1-2H3,(H,30,34)/t22-,23?,25?/m1/s1.

What are the key properties of (8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 544.65 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78578471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).