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

C31H24F3N3O6S2 — CID 16635309

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

N-(4-methoxyphenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 16635309) has the molecular formula C31H24F3N3O6S2 and a molecular weight of 655.68 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)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-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 16635309
• Molecular Formula: C31H24F3N3O6S2
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.11
• IUPAC Name: N-(4-methoxyphenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)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](c2ccccc2OC)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1
• InChI: InChI=1S/C31H24F3N3O6S2/c1-42-19-12-10-17(11-13-19)35-22(38)15-36-29-26(45-30(36)41)23(20-8-3-4-9-21(20)43-2)24-25(44-29)28(40)37(27(24)39)18-7-5-6-16(14-18)31(32,33)34/h3-14,23-25H,15H2,1-2H3,(H,35,38)/t23-,24?,25?/m1/s1
• InChIKey: ZWLOKHKHDDCIHT-CZUALIRWSA-N
• XLogP: 5.38
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
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 N-(4-methoxyphenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)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-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16635309) is N-(4-methoxyphenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)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-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)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-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)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](c2ccccc2OC)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1.

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

The InChIKey is ZWLOKHKHDDCIHT-CZUALIRWSA-N. The full InChI is InChI=1S/C31H24F3N3O6S2/c1-42-19-12-10-17(11-13-19)35-22(38)15-36-29-26(45-30(36)41)23(20-8-3-4-9-21(20)43-2)24-25(44-29)28(40)37(27(24)39)18-7-5-6-16(14-18)31(32,33)34/h3-14,23-25H,15H2,1-2H3,(H,35,38)/t23-,24?,25?/m1/s1.

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

N-(4-methoxyphenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 655.68 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 16635309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).