7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid

C23H18F2N2O6S2 — CID 155457492

IUPAC7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C(=O)O)sc23)c1
InChIInChI=1S/C23H18F2N2O6S2/c1-3-35(31,32)26-13-5-7-18(33-19-6-4-12(24)8-17(19)25)14(9-13)16-11-27(2)22(28)15-10-20(23(29)30)34-21(15)16/h4-11,26H,3H2,1-2H3,(H,29,30)
InChIKeyXDGBDBITIUEHLN-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.80
Rot. Bonds7

About 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid

7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid (PubChem CID 155457492) has the molecular formula C23H18F2N2O6S2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
PubChem CID155457492
Molecular FormulaC23H18F2N2O6S2
Molecular Weight520.54 g/mol
Exact Mass520.06
IUPAC Name7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C(=O)O)sc23)c1
InChIInChI=1S/C23H18F2N2O6S2/c1-3-35(31,32)26-13-5-7-18(33-19-6-4-12(24)8-17(19)25)14(9-13)16-11-27(2)22(28)15-10-20(23(29)30)34-21(15)16/h4-11,26H,3H2,1-2H3,(H,29,30)
InChIKeyXDGBDBITIUEHLN-UHFFFAOYSA-N
XLogP4.80
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-[2-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457548
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416278
N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(3-methyl-1,2-oxazol-5-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 155457764
N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide
CID 155457752
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416675
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-[1,3]oxazolo[5,4-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 118028184
N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 137277717
N-[3-[5-amino-4-(ethyliminomethyl)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134512499
N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 134512602
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-(3-methyl-1,2-oxazol-5-yl)-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457801

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid (CID 155457492) is 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C(=O)O)sc23)c1.
What is the InChIKey of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is XDGBDBITIUEHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O6S2/c1-3-35(31,32)26-13-5-7-18(33-19-6-4-12(24)8-17(19)25)14(9-13)16-11-27(2)22(28)15-10-20(23(29)30)34-21(15)16/h4-11,26H,3H2,1-2H3,(H,29,30).
What are the key properties of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid?
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 520.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 155457492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).