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

C30H25N3O5S2 — CID 18862136

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

N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 18862136) has the molecular formula C30H25N3O5S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 18862136
• Molecular Formula: C30H25N3O5S2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.12
• IUPAC Name: N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)[C@H]2C(=O)N(c4ccc(C)cc4)C(=O)[C@H]2S3)cc1
• InChI: InChI=1S/C30H25N3O5S2/c1-17-8-12-20(13-9-17)33-27(35)24-23(18-6-4-3-5-7-18)26-29(39-25(24)28(33)36)32(30(37)40-26)16-22(34)31-19-10-14-21(38-2)15-11-19/h3-15,23-25H,16H2,1-2H3,(H,31,34)/t23-,24+,25-/m0/s1
• InChIKey: PKXNWQYEHUSPRC-GVAUOCQISA-N
• XLogP: 4.66
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
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 N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 18862136) is N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)[C@H]2C(=O)N(c4ccc(C)cc4)C(=O)[C@H]2S3)cc1.

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

The InChIKey is PKXNWQYEHUSPRC-GVAUOCQISA-N. The full InChI is InChI=1S/C30H25N3O5S2/c1-17-8-12-20(13-9-17)33-27(35)24-23(18-6-4-3-5-7-18)26-29(39-25(24)28(33)36)32(30(37)40-26)16-22(34)31-19-10-14-21(38-2)15-11-19/h3-15,23-25H,16H2,1-2H3,(H,31,34)/t23-,24+,25-/m0/s1.

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

N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 571.68 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 18862136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).