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

C31H23BrClN3O6S2 — CID 16558211

IUPACethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(Cl)cc2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1
InChIInChI=1S/C31H23BrClN3O6S2/c1-2-42-30(40)17-5-11-20(12-6-17)34-22(37)15-35-29-26(44-31(35)41)23(16-3-9-19(33)10-4-16)24-25(43-29)28(39)36(27(24)38)21-13-7-18(32)8-14-21/h3-14,23-25H,2,15H2,1H3,(H,34,37)
InChIKeyNKWXRKAACUWVKZ-UHFFFAOYSA-N
MW713.03 g/mol
LogP5.94
Rot. Bonds7

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

ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 16558211) has the molecular formula C31H23BrClN3O6S2 and a molecular weight of 713.03 g/mol. Its IUPAC name is ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
PubChem CID16558211
Molecular FormulaC31H23BrClN3O6S2
Molecular Weight713.03 g/mol
Exact Mass710.99
IUPAC Nameethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(Cl)cc2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1
InChIInChI=1S/C31H23BrClN3O6S2/c1-2-42-30(40)17-5-11-20(12-6-17)34-22(37)15-35-29-26(44-31(35)41)23(16-3-9-19(33)10-4-16)24-25(43-29)28(39)36(27(24)38)21-13-7-18(32)8-14-21/h3-14,23-25H,2,15H2,1H3,(H,34,37)
InChIKeyNKWXRKAACUWVKZ-UHFFFAOYSA-N
XLogP5.94
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.03
LogP ≤ 55.94
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-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(8S)-8-(4-bromophenyl)-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 16635088
ethyl 4-[(1R,8R,9R)-8-(4-chlorophenyl)-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 19248188
ethyl 4-[(1R,8R,9R)-8-(4-bromophenyl)-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 19248192
ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-fluorophenyl)-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 43848762
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-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-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 18862214
ethyl 4-[[2-[(8R)-11-(4-chlorophenyl)-8-(4-methoxyphenyl)-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 43846054
ethyl 4-[[2-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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 43846962
ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-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 18862468
ethyl 4-[[2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 19248368
ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 16959943
ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-11-(4-bromophenyl)-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 16634652

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-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 16558211) is ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(Cl)cc2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1.
What is the InChIKey of ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The InChIKey is NKWXRKAACUWVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrClN3O6S2/c1-2-42-30(40)17-5-11-20(12-6-17)34-22(37)15-35-29-26(44-31(35)41)23(16-3-9-19(33)10-4-16)24-25(43-29)28(39)36(27(24)38)21-13-7-18(32)8-14-21/h3-14,23-25H,2,15H2,1H3,(H,34,37).
What are the key properties of ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate has a molecular weight of 713.03 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16558211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).