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

C30H21F4N3O5S2 — CID 16636314

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

2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 16636314) has the molecular formula C30H21F4N3O5S2 and a molecular weight of 643.64 g/mol. Its IUPAC name is 2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 16636314
• Molecular Formula: C30H21F4N3O5S2
• Molecular Weight: 643.64 g/mol
• Exact Mass: 643.09
• IUPAC Name: 2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccccc1[C@H]1c2sc(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21
• InChI: InChI=1S/C30H21F4N3O5S2/c1-42-20-8-3-2-7-19(20)22-23-24(27(40)37(26(23)39)18-11-9-16(31)10-12-18)43-28-25(22)44-29(41)36(28)14-21(38)35-17-6-4-5-15(13-17)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,35,38)/t22-,23?,24?/m1/s1
• InChIKey: NANWUQXVGXCYHG-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)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 16636314) is 2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccccc1[C@H]1c2sc(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21.

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

The InChIKey is NANWUQXVGXCYHG-ZKMFCFPVSA-N. The full InChI is InChI=1S/C30H21F4N3O5S2/c1-42-20-8-3-2-7-19(20)22-23-24(27(40)37(26(23)39)18-11-9-16(31)10-12-18)43-28-25(22)44-29(41)36(28)14-21(38)35-17-6-4-5-15(13-17)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)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]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)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16636314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).