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

C29H22ClN3O6S2 — CID 19254211

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

2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 19254211) has the molecular formula C29H22ClN3O6S2 and a molecular weight of 608.10 g/mol. Its IUPAC name is 2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 19254211
• Molecular Formula: C29H22ClN3O6S2
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.06
• IUPAC Name: 2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]34)c2)cc1
• InChI: InChI=1S/C29H22ClN3O6S2/c1-38-19-11-7-17(8-12-19)31-21(34)14-39-20-4-2-3-15(13-20)22-23-25(40-26-24(22)41-29(37)32-26)28(36)33(27(23)35)18-9-5-16(30)6-10-18/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)/t22-,23-,25+/m0/s1
• InChIKey: JQLOGDQKUPLGMC-SONWIMMPSA-N
• XLogP: 4.91
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
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 2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 19254211) is 2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]34)c2)cc1.

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

The InChIKey is JQLOGDQKUPLGMC-SONWIMMPSA-N. The full InChI is InChI=1S/C29H22ClN3O6S2/c1-38-19-11-7-17(8-12-19)31-21(34)14-39-20-4-2-3-15(13-20)22-23-25(40-26-24(22)41-29(37)32-26)28(36)33(27(23)35)18-9-5-16(30)6-10-18/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)/t22-,23-,25+/m0/s1.

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

2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 608.10 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 19254211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).