ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate

C32H23ClF3N3O7S2 — CID 43852493

IUPACethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
InChIInChI=1S/C32H23ClF3N3O7S2/c1-2-45-30(43)15-6-9-18(10-7-15)37-22(40)14-46-21-11-8-17(33)13-20(21)23-24-26(47-27-25(23)48-31(44)38-27)29(42)39(28(24)41)19-5-3-4-16(12-19)32(34,35)36/h3-13,23-24,26H,2,14H2,1H3,(H,37,40)(H,38,44)
InChIKeyVARPJSDTIBOPRQ-UHFFFAOYSA-N
MW718.13 g/mol
LogP6.10
Rot. Bonds8

About ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (PubChem CID 43852493) has the molecular formula C32H23ClF3N3O7S2 and a molecular weight of 718.13 g/mol. Its IUPAC name is ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
PubChem CID43852493
Molecular FormulaC32H23ClF3N3O7S2
Molecular Weight718.13 g/mol
Exact Mass717.06
IUPAC Nameethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
InChIInChI=1S/C32H23ClF3N3O7S2/c1-2-45-30(43)15-6-9-18(10-7-15)37-22(40)14-46-21-11-8-17(33)13-20(21)23-24-26(47-27-25(23)48-31(44)38-27)29(42)39(28(24)41)19-5-3-4-16(12-19)32(34,35)36/h3-13,23-24,26H,2,14H2,1H3,(H,37,40)(H,38,44)
InChIKeyVARPJSDTIBOPRQ-UHFFFAOYSA-N
XLogP6.10
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.13
LogP ≤ 56.10
H-Bond Donors ≤ 52
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-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19254654
ethyl 4-[[2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
CID 19254909
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78579850
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 78579764
2-[4-chloro-2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19254026
ethyl 4-[8-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43852258
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78579849
2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43852996
ethyl 4-[(8S)-8-[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 78581461
2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43851988
ethyl 4-[[2-[2-[(8S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
CID 78581557
ethyl 4-[[2-[4-bromo-2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
CID 19255179

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (CID 43852493) is ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1.
What is the InChIKey of ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?
The InChIKey is VARPJSDTIBOPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClF3N3O7S2/c1-2-45-30(43)15-6-9-18(10-7-15)37-22(40)14-46-21-11-8-17(33)13-20(21)23-24-26(47-27-25(23)48-31(44)38-27)29(42)39(28(24)41)19-5-3-4-16(12-19)32(34,35)36/h3-13,23-24,26H,2,14H2,1H3,(H,37,40)(H,38,44).
What are the key properties of ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?
ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate has a molecular weight of 718.13 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 43852493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).