ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate

C23H20BrF2N3O4S — CID 149478786

IUPACethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate
SMILESCCOC(=O)C(CC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12)C(C)O
InChIInChI=1S/C23H20BrF2N3O4S/c1-3-33-21(32)17(13(2)30)10-19(31)23(25,26)34-22-28-12-20(24)29(22)18-9-8-14(11-27)15-6-4-5-7-16(15)18/h4-9,12-13,17,30H,3,10H2,1-2H3
InChIKeyZCVIANYWTXNJBN-UHFFFAOYSA-N
MW552.40 g/mol
LogP4.86
Rot. Bonds9

About ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate

ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate (PubChem CID 149478786) has the molecular formula C23H20BrF2N3O4S and a molecular weight of 552.40 g/mol. Its IUPAC name is ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate
PubChem CID149478786
Molecular FormulaC23H20BrF2N3O4S
Molecular Weight552.40 g/mol
Exact Mass551.03
IUPAC Nameethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate
SMILESCCOC(=O)C(CC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12)C(C)O
InChIInChI=1S/C23H20BrF2N3O4S/c1-3-33-21(32)17(13(2)30)10-19(31)23(25,26)34-22-28-12-20(24)29(22)18-9-8-14(11-27)15-6-4-5-7-16(15)18/h4-9,12-13,17,30H,3,10H2,1-2H3
InChIKeyZCVIANYWTXNJBN-UHFFFAOYSA-N
XLogP4.86
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.40
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate
CID 159196077
5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid
CID 158244587
ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate
CID 59225891
[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium
CID 91494453
ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 59225893
5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide
CID 159873087
potassium;2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetate;bis(2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetic acid);piperazine
CID 169426982
2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate
CID 162070566
CID 70905331
CID 70905331
2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-[(2-aminoacetyl)amino]acetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate
CID 160957186
2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid
CID 149205030
2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-[1-(2-ethylcyclopropyl)-2-phenylethyl]acetamide
CID 90823158

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate?
The IUPAC name of ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate (CID 149478786) is ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate is CCOC(=O)C(CC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12)C(C)O.
What is the InChIKey of ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate?
The InChIKey is ZCVIANYWTXNJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF2N3O4S/c1-3-33-21(32)17(13(2)30)10-19(31)23(25,26)34-22-28-12-20(24)29(22)18-9-8-14(11-27)15-6-4-5-7-16(15)18/h4-9,12-13,17,30H,3,10H2,1-2H3.
What are the key properties of ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate?
ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate has a molecular weight of 552.40 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate is sourced from PubChem (CID 149478786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).