3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile

C16H10F3NO4S — CID 118183726

IUPAC3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)CS3(=O)=O)c1
InChIInChI=1S/C16H10F3NO4S/c17-9-3-8(6-20)4-10(5-9)24-12-1-2-13-14(15(12)16(18)19)11(21)7-25(13,22)23/h1-5,11,16,21H,7H2
InChIKeyWYODZCAMVNAHCZ-UHFFFAOYSA-N
MW369.32 g/mol
LogP3.25
Rot. Bonds3

About 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile

3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile (PubChem CID 118183726) has the molecular formula C16H10F3NO4S and a molecular weight of 369.32 g/mol. Its IUPAC name is 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
PubChem CID118183726
Molecular FormulaC16H10F3NO4S
Molecular Weight369.32 g/mol
Exact Mass369.03
IUPAC Name3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)CS3(=O)=O)c1
InChIInChI=1S/C16H10F3NO4S/c17-9-3-8(6-20)4-10(5-9)24-12-1-2-13-14(15(12)16(18)19)11(21)7-25(13,22)23/h1-5,11,16,21H,7H2
InChIKeyWYODZCAMVNAHCZ-UHFFFAOYSA-N
XLogP3.25
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile with MolForge

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Related Compounds

[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide
CID 158475891
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044
N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide
CID 138628507
5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 160860079
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile
CID 163788871

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile (CID 118183726) is 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)CS3(=O)=O)c1.
What is the InChIKey of 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is WYODZCAMVNAHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO4S/c17-9-3-8(6-20)4-10(5-9)24-12-1-2-13-14(15(12)16(18)19)11(21)7-25(13,22)23/h1-5,11,16,21H,7H2.
What are the key properties of 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile?
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 369.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 118183726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).