(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile

C17H9F3N2O4S — CID 118183643

IUPAC(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
SMILESC[C@@]1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C#N)S(=O)(=O)C1(F)F
InChIInChI=1S/C17H9F3N2O4S/c1-16(23)15-12(8-22)13(2-3-14(15)27(24,25)17(16,19)20)26-11-5-9(7-21)4-10(18)6-11/h2-6,23H,1H3/t16-/m1/s1
InChIKeyPOSXHXCSTBQADM-MRXNPFEDSA-N
MW394.33 g/mol
LogP2.95
Rot. Bonds2

About (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile

(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile (PubChem CID 118183643) has the molecular formula C17H9F3N2O4S and a molecular weight of 394.33 g/mol. Its IUPAC name is (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
PubChem CID118183643
Molecular FormulaC17H9F3N2O4S
Molecular Weight394.33 g/mol
Exact Mass394.02
IUPAC Name(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
SMILESC[C@@]1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C#N)S(=O)(=O)C1(F)F
InChIInChI=1S/C17H9F3N2O4S/c1-16(23)15-12(8-22)13(2-3-14(15)27(24,25)17(16,19)20)26-11-5-9(7-21)4-10(18)6-11/h2-6,23H,1H3/t16-/m1/s1
InChIKeyPOSXHXCSTBQADM-MRXNPFEDSA-N
XLogP2.95
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile
CID 144870066
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
5-(3,5-difluorophenoxy)-2,2-difluoro-3-methyl-1,1-dioxo-1-benzothiophen-3-ol
CID 118183727
2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
CID 138638031
3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
CID 175748467
5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile
CID 171575775
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
3-fluoro-5-[(1,2,2,4-tetrafluoro-3,3-dihydroxy-1H-inden-5-yl)oxy]benzonitrile
CID 162518148
5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile
CID 162518173
5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile
CID 171575797
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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile?
The IUPAC name of (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile (CID 118183643) is (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile?
The canonical SMILES for (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile is C[C@@]1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C#N)S(=O)(=O)C1(F)F.
What is the InChIKey of (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile?
The InChIKey is POSXHXCSTBQADM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H9F3N2O4S/c1-16(23)15-12(8-22)13(2-3-14(15)27(24,25)17(16,19)20)26-11-5-9(7-21)4-10(18)6-11/h2-6,23H,1H3/t16-/m1/s1.
What are the key properties of (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile?
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile has a molecular weight of 394.33 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 118183643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).