2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide

C31H27N3O7S2 — CID 19254736

About 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide

2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 19254736) has the molecular formula C31H27N3O7S2 and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 19254736
• Molecular Formula: C31H27N3O7S2
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.13
• IUPAC Name: 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OCC(=O)Nc5cccc(C)c5)c(OC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H27N3O7S2/c1-16-5-4-6-18(13-16)32-23(35)15-41-21-12-7-17(14-22(21)40-3)24-25-27(42-28-26(24)43-31(38)33-28)30(37)34(29(25)36)19-8-10-20(39-2)11-9-19/h4-14,24-25,27H,15H2,1-3H3,(H,32,35)(H,33,38)/t24-,25-,27+/m0/s1
• InChIKey: GMFJPRIUUORRLM-OHSXHVKISA-N
• XLogP: 4.58
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
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 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide (CID 19254736) is 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide is COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OCC(=O)Nc5cccc(C)c5)c(OC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide?

The InChIKey is GMFJPRIUUORRLM-OHSXHVKISA-N. The full InChI is InChI=1S/C31H27N3O7S2/c1-16-5-4-6-18(13-16)32-23(35)15-41-21-12-7-17(14-22(21)40-3)24-25-27(42-28-26(24)43-31(38)33-28)30(37)34(29(25)36)19-8-10-20(39-2)11-9-19/h4-14,24-25,27H,15H2,1-3H3,(H,32,35)(H,33,38)/t24-,25-,27+/m0/s1.

What are the key properties of 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide?

2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 617.71 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 19254736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).