ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate

C25H23BrF3N3O5S — CID 10008932

IUPACethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(CC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C25H23BrF3N3O5S/c1-4-20-30-14(3)22(24(33)36-5-2)32(20)13-15-10-11-19-17(12-15)21(26)23(37-19)16-8-6-7-9-18(16)31-38(34,35)25(27,28)29/h6-12,31H,4-5,13H2,1-3H3
InChIKeyMPRQGVDRDCVASX-UHFFFAOYSA-N
MW614.44 g/mol
LogP6.42
Rot. Bonds8

About ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate

ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate (PubChem CID 10008932) has the molecular formula C25H23BrF3N3O5S and a molecular weight of 614.44 g/mol. Its IUPAC name is ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
PubChem CID10008932
Molecular FormulaC25H23BrF3N3O5S
Molecular Weight614.44 g/mol
Exact Mass613.05
IUPAC Nameethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(CC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C25H23BrF3N3O5S/c1-4-20-30-14(3)22(24(33)36-5-2)32(20)13-15-10-11-19-17(12-15)21(26)23(37-19)16-8-6-7-9-18(16)31-38(34,35)25(27,28)29/h6-12,31H,4-5,13H2,1-3H3
InChIKeyMPRQGVDRDCVASX-UHFFFAOYSA-N
XLogP6.42
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.44
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 11758279
N-[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10348296
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide
CID 67904562
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethyl-N-methylimidazole-4-carboxamide
CID 10371673
5-amino-3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N-ethyl-2-propylimidazole-4-carboxamide
CID 67892987
N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10651119
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethoxy-N-methylimidazole-4-carboxamide
CID 18983340
ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 10027619
N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 67893001
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)-N-ethylimidazole-4-carboxamide
CID 18983332
2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19026323
3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide
CID 67912612

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate (CID 10008932) is ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(CC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.
What is the InChIKey of ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate?
The InChIKey is MPRQGVDRDCVASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF3N3O5S/c1-4-20-30-14(3)22(24(33)36-5-2)32(20)13-15-10-11-19-17(12-15)21(26)23(37-19)16-8-6-7-9-18(16)31-38(34,35)25(27,28)29/h6-12,31H,4-5,13H2,1-3H3.
What are the key properties of ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate?
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate has a molecular weight of 614.44 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 10008932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).