3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium

C26H27F3N3O3S+ — CID 162595780

IUPAC3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium
SMILESCCC[C@H]1C(C)C(C)[C@H]1C[N+]#Cc1c(Oc2cc(F)cc(C#N)c2)ccc2c1C(N)C(F)(F)S2(=O)=O
InChIInChI=1S/C26H27F3N3O3S/c1-4-5-19-14(2)15(3)20(19)12-32-13-21-22(35-18-9-16(11-30)8-17(27)10-18)6-7-23-24(21)25(31)26(28,29)36(23,33)34/h6-10,14-15,19-20,25H,4-5,12,31H2,1-3H3/q+1/t14?,15?,19-,20+,25?/m0/s1
InChIKeyDDOSDEZOLDGKEC-XRDFELKFSA-N
MW518.58 g/mol
LogP5.87
Rot. Bonds5

About 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium

3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium (PubChem CID 162595780) has the molecular formula C26H27F3N3O3S+ and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium.

Molecular Properties

Compound Name3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium
PubChem CID162595780
Molecular FormulaC26H27F3N3O3S+
Molecular Weight518.58 g/mol
Exact Mass518.17
IUPAC Name3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium
SMILESCCC[C@H]1C(C)C(C)[C@H]1C[N+]#Cc1c(Oc2cc(F)cc(C#N)c2)ccc2c1C(N)C(F)(F)S2(=O)=O
InChIInChI=1S/C26H27F3N3O3S/c1-4-5-19-14(2)15(3)20(19)12-32-13-21-22(35-18-9-16(11-30)8-17(27)10-18)6-7-23-24(21)25(31)26(28,29)36(23,33)34/h6-10,14-15,19-20,25H,4-5,12,31H2,1-3H3/q+1/t14?,15?,19-,20+,25?/m0/s1
InChIKeyDDOSDEZOLDGKEC-XRDFELKFSA-N
XLogP5.87
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium with MolForge

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Launch Full Analysis

Related Compounds

(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
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
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 146662707
3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
CID 175748467
[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 134519100
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 150657725

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium?
The IUPAC name of 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium (CID 162595780) is 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium.
What is the SMILES notation for 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium?
The canonical SMILES for 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium is CCC[C@H]1C(C)C(C)[C@H]1C[N+]#Cc1c(Oc2cc(F)cc(C#N)c2)ccc2c1C(N)C(F)(F)S2(=O)=O.
What is the InChIKey of 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium?
The InChIKey is DDOSDEZOLDGKEC-XRDFELKFSA-N. The full InChI is InChI=1S/C26H27F3N3O3S/c1-4-5-19-14(2)15(3)20(19)12-32-13-21-22(35-18-9-16(11-30)8-17(27)10-18)6-7-23-24(21)25(31)26(28,29)36(23,33)34/h6-10,14-15,19-20,25H,4-5,12,31H2,1-3H3/q+1/t14?,15?,19-,20+,25?/m0/s1.
What are the key properties of 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium?
3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium has a molecular weight of 518.58 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium is sourced from PubChem (CID 162595780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).