2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide

C30H21F4N3O5S2 — CID 103596758

About 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide

2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide (PubChem CID 103596758) has the molecular formula C30H21F4N3O5S2 and a molecular weight of 643.64 g/mol. Its IUPAC name is 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 103596758
• Molecular Formula: C30H21F4N3O5S2
• Molecular Weight: 643.64 g/mol
• Exact Mass: 643.09
• IUPAC Name: 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(F)cc2)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1
• InChI: InChI=1S/C30H21F4N3O5S2/c1-42-20-11-9-18(10-12-20)35-21(38)14-36-28-25(44-29(36)41)22(15-5-7-17(31)8-6-15)23-24(43-28)27(40)37(26(23)39)19-4-2-3-16(13-19)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,35,38)/t22-,23?,24?/m1/s1
• InChIKey: CFKDFQPIYNQDRY-ZKMFCFPVSA-N
• XLogP: 5.51
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.64
LogP ≤ 5	5.51
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 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide (CID 103596758) is 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(F)cc2)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1.

What is the InChIKey of 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide?

The InChIKey is CFKDFQPIYNQDRY-ZKMFCFPVSA-N. The full InChI is InChI=1S/C30H21F4N3O5S2/c1-42-20-11-9-18(10-12-20)35-21(38)14-36-28-25(44-29(36)41)22(15-5-7-17(31)8-6-15)23-24(43-28)27(40)37(26(23)39)19-4-2-3-16(13-19)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,35,38)/t22-,23?,24?/m1/s1.

What are the key properties of 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide?

2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide has a molecular weight of 643.64 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(4-fluorophenyl)-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]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 103596758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).