ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C32H24F3N3O6S2 — CID 19248168

IUPACethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)c4sc(=O)n(CC(=O)Nc5ccccc5C(F)(F)F)c4S[C@H]3C2=O)cc1
InChIInChI=1S/C32H24F3N3O6S2/c1-2-44-30(42)18-12-14-19(15-13-18)38-27(40)24-23(17-8-4-3-5-9-17)26-29(45-25(24)28(38)41)37(31(43)46-26)16-22(39)36-21-11-7-6-10-20(21)32(33,34)35/h3-15,23-25H,2,16H2,1H3,(H,36,39)/t23-,24-,25+/m0/s1
InChIKeyTVJNQMPCPWFHKF-CCDWMCETSA-N
MW667.69 g/mol
LogP5.54
Rot. Bonds7

About ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 19248168) has the molecular formula C32H24F3N3O6S2 and a molecular weight of 667.69 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
PubChem CID19248168
Molecular FormulaC32H24F3N3O6S2
Molecular Weight667.69 g/mol
Exact Mass667.11
IUPAC Nameethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)c4sc(=O)n(CC(=O)Nc5ccccc5C(F)(F)F)c4S[C@H]3C2=O)cc1
InChIInChI=1S/C32H24F3N3O6S2/c1-2-44-30(42)18-12-14-19(15-13-18)38-27(40)24-23(17-8-4-3-5-9-17)26-29(45-25(24)28(38)41)37(31(43)46-26)16-22(39)36-21-11-7-6-10-20(21)32(33,34)35/h3-15,23-25H,2,16H2,1H3,(H,36,39)/t23-,24-,25+/m0/s1
InChIKeyTVJNQMPCPWFHKF-CCDWMCETSA-N
XLogP5.54
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[(8S)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16635064
ethyl 4-[[2-[(8R)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 43846170
ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847382
ethyl 4-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248178
ethyl 4-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16635076
2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43847182
ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 18862208
ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 19248903
ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862394
ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248226
2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43848294
2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16634500

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?
The IUPAC name of ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19248168) is ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?
The canonical SMILES for ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)c4sc(=O)n(CC(=O)Nc5ccccc5C(F)(F)F)c4S[C@H]3C2=O)cc1.
What is the InChIKey of ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?
The InChIKey is TVJNQMPCPWFHKF-CCDWMCETSA-N. The full InChI is InChI=1S/C32H24F3N3O6S2/c1-2-44-30(42)18-12-14-19(15-13-18)38-27(40)24-23(17-8-4-3-5-9-17)26-29(45-25(24)28(38)41)37(31(43)46-26)16-22(39)36-21-11-7-6-10-20(21)32(33,34)35/h3-15,23-25H,2,16H2,1H3,(H,36,39)/t23-,24-,25+/m0/s1.
What are the key properties of ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?
ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 667.69 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 19248168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).