ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate

C25H18BrF3N2O5S2 — CID 16635383

IUPACethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate
SMILESCCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Br)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2
InChIInChI=1S/C25H18BrF3N2O5S2/c1-2-36-16(32)11-30-23-20(38-24(30)35)17(12-6-8-14(26)9-7-12)18-19(37-23)22(34)31(21(18)33)15-5-3-4-13(10-15)25(27,28)29/h3-10,17-19H,2,11H2,1H3/t17-,18?,19?/m1/s1
InChIKeyXGOSSQQSPAYZPI-LMDPOFIKSA-N
MW627.46 g/mol
LogP5.05
Rot. Bonds5

About ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate

ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate (PubChem CID 16635383) has the molecular formula C25H18BrF3N2O5S2 and a molecular weight of 627.46 g/mol. Its IUPAC name is ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate.

Molecular Properties

Compound Nameethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate
PubChem CID16635383
Molecular FormulaC25H18BrF3N2O5S2
Molecular Weight627.46 g/mol
Exact Mass625.98
IUPAC Nameethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate
SMILESCCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Br)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2
InChIInChI=1S/C25H18BrF3N2O5S2/c1-2-36-16(32)11-30-23-20(38-24(30)35)17(12-6-8-14(26)9-7-12)18-19(37-23)22(34)31(21(18)33)15-5-3-4-13(10-15)25(27,28)29/h3-10,17-19H,2,11H2,1H3/t17-,18?,19?/m1/s1
InChIKeyXGOSSQQSPAYZPI-LMDPOFIKSA-N
XLogP5.05
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate with MolForge

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Related Compounds

ethyl 2-[8-(3-bromophenyl)-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]acetate
CID 43847823
ethyl 2-[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]acetate
CID 43847818
ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
CID 19247694
ethyl 4-[(8S)-8-(4-bromophenyl)-4-(2-ethoxy-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 16635133
ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-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 43847441
ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
CID 19247690
2-[(1R,8R,9R)-8-(4-bromophenyl)-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-hydroxyphenyl)acetamide
CID 19248732
2-[8-(4-bromophenyl)-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-sulfamoylphenyl)acetamide
CID 43847725
ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-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]acetyl]amino]benzoate
CID 16635282
ethyl 4-[(8S)-8-(3-bromophenyl)-4-(2-ethoxy-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 16635135
(8S)-8-(4-tert-butylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 103596739
2-[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-(3-methylphenyl)acetamide
CID 43847788

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate?
The IUPAC name of ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate (CID 16635383) is ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate.
What is the SMILES notation for ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate?
The canonical SMILES for ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate is CCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Br)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2.
What is the InChIKey of ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate?
The InChIKey is XGOSSQQSPAYZPI-LMDPOFIKSA-N. The full InChI is InChI=1S/C25H18BrF3N2O5S2/c1-2-36-16(32)11-30-23-20(38-24(30)35)17(12-6-8-14(26)9-7-12)18-19(37-23)22(34)31(21(18)33)15-5-3-4-13(10-15)25(27,28)29/h3-10,17-19H,2,11H2,1H3/t17-,18?,19?/m1/s1.
What are the key properties of ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate?
ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate has a molecular weight of 627.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8S)-8-(4-bromophenyl)-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]acetate is sourced from PubChem (CID 16635383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).