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

C30H22F3N3O7S2 — CID 16635076

IUPACethyl 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
SMILESCCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4C(F)(F)F)[C@H](c4ccco4)C3C2=O)cc1
InChIInChI=1S/C30H22F3N3O7S2/c1-2-42-28(40)15-9-11-16(12-10-15)36-25(38)22-21(19-8-5-13-43-19)24-27(44-23(22)26(36)39)35(29(41)45-24)14-20(37)34-18-7-4-3-6-17(18)30(31,32)33/h3-13,21-23H,2,14H2,1H3,(H,34,37)/t21-,22?,23?/m1/s1
InChIKeyZUIBJPRPTNEIQK-DDRJZQQSSA-N
MW657.65 g/mol
LogP5.13
Rot. Bonds7

About 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

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 (PubChem CID 16635076) has the molecular formula C30H22F3N3O7S2 and a molecular weight of 657.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID16635076
Molecular FormulaC30H22F3N3O7S2
Molecular Weight657.65 g/mol
Exact Mass657.09
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4C(F)(F)F)[C@H](c4ccco4)C3C2=O)cc1
InChIInChI=1S/C30H22F3N3O7S2/c1-2-42-28(40)15-9-11-16(12-10-15)36-25(38)22-21(19-8-5-13-43-19)24-27(44-23(22)26(36)39)35(29(41)45-24)14-20(37)34-18-7-4-3-6-17(18)30(31,32)33/h3-13,21-23H,2,14H2,1H3,(H,34,37)/t21-,22?,23?/m1/s1
InChIKeyZUIBJPRPTNEIQK-DDRJZQQSSA-N
XLogP5.13
TPSA127.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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 19248225
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-[(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
ethyl 4-[(8S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16635019
ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-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 16635091
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-[(1R,8R,9R)-8-(furan-2-yl)-4-[2-(3-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 19248210
ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248120
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
2-[8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 43848184
ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 18862459

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4C(F)(F)F)[C@H](c4ccco4)C3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is ZUIBJPRPTNEIQK-DDRJZQQSSA-N. The full InChI is InChI=1S/C30H22F3N3O7S2/c1-2-42-28(40)15-9-11-16(12-10-15)36-25(38)22-21(19-8-5-13-43-19)24-27(44-23(22)26(36)39)35(29(41)45-24)14-20(37)34-18-7-4-3-6-17(18)30(31,32)33/h3-13,21-23H,2,14H2,1H3,(H,34,37)/t21-,22?,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 657.65 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16635076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).