ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate

C18H14BrClF3NO5S — CID 171575807

IUPACethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate
SMILES[H]N=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Br)c2C(O)(CC(=O)OCC)C1(F)F
InChIInChI=1S/C18H14BrClF3NO5S/c1-2-28-14(25)8-17(26)15-13(30(24,27)18(17,22)23)4-3-12(16(15)19)29-11-6-9(20)5-10(21)7-11/h3-7,24,26H,2,8H2,1H3
InChIKeyGYYNIJFDEFTFMS-UHFFFAOYSA-N
MW528.73 g/mol
LogP5.19
Rot. Bonds5

About ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate

ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate (PubChem CID 171575807) has the molecular formula C18H14BrClF3NO5S and a molecular weight of 528.73 g/mol. Its IUPAC name is ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate
PubChem CID171575807
Molecular FormulaC18H14BrClF3NO5S
Molecular Weight528.73 g/mol
Exact Mass526.94
IUPAC Nameethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate
SMILES[H]N=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Br)c2C(O)(CC(=O)OCC)C1(F)F
InChIInChI=1S/C18H14BrClF3NO5S/c1-2-28-14(25)8-17(26)15-13(30(24,27)18(17,22)23)4-3-12(16(15)19)29-11-6-9(20)5-10(21)7-11/h3-7,24,26H,2,8H2,1H3
InChIKeyGYYNIJFDEFTFMS-UHFFFAOYSA-N
XLogP5.19
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

5-(3-chloro-5-fluorophenoxy)-2,4-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-3-ol
CID 175748403
2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid
CID 177084704
ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate
CID 176697447
6-(3-chloro-5-fluorophenoxy)-2,7-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-3-ol
CID 175746118
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol
CID 138668365
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
2-(3-chloro-5-fluorophenoxy)benzoic acid
CID 91575337
4-bromo-5-(3-chloro-5-fluorophenoxy)-2,3-dihydro-1-benzothiophene
CID 144870014
ethyl 3-(3-chloro-5-fluoroanilino)propanoate
CID 107364886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate (CID 171575807) is ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate is [H]N=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Br)c2C(O)(CC(=O)OCC)C1(F)F.
What is the InChIKey of ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate?
The InChIKey is GYYNIJFDEFTFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClF3NO5S/c1-2-28-14(25)8-17(26)15-13(30(24,27)18(17,22)23)4-3-12(16(15)19)29-11-6-9(20)5-10(21)7-11/h3-7,24,26H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate?
ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate has a molecular weight of 528.73 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1-imino-1-oxo-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 171575807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).