5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C22H13ClN2O5S — CID 158098192

IUPAC5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESN#Cc1ccccc1COc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C22H13ClN2O5S/c23-16-6-5-15(30-10-13-4-2-1-3-12(13)9-24)8-17(16)25-18(26)7-14-11-31-20(22(28)29)19(14)21(25)27/h1-6,8,11H,7,10H2,(H,28,29)
InChIKeyFOXQGQFQEGVAAJ-UHFFFAOYSA-N
MW452.88 g/mol
LogP4.28
Rot. Bonds5

About 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 158098192) has the molecular formula C22H13ClN2O5S and a molecular weight of 452.88 g/mol. Its IUPAC name is 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
PubChem CID158098192
Molecular FormulaC22H13ClN2O5S
Molecular Weight452.88 g/mol
Exact Mass452.02
IUPAC Name5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESN#Cc1ccccc1COc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C22H13ClN2O5S/c23-16-6-5-15(30-10-13-4-2-1-3-12(13)9-24)8-17(16)25-18(26)7-14-11-31-20(22(28)29)19(14)21(25)27/h1-6,8,11H,7,10H2,(H,28,29)
InChIKeyFOXQGQFQEGVAAJ-UHFFFAOYSA-N
XLogP4.28
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[2-chloro-5-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 159970384
3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098098
5-[5-[(2,5-dimethoxyphenyl)methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 160735467
5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 161059168
5-[5-[[2,3-difluoro-6-(2-hydroxyethoxy)phenyl]methoxy]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 159713209
5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 165064769
3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 102723950
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
CID 47443114
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile
CID 58022209
5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 165028289
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 158098192) is 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is N#Cc1ccccc1COc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1.
What is the InChIKey of 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The InChIKey is FOXQGQFQEGVAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O5S/c23-16-6-5-15(30-10-13-4-2-1-3-12(13)9-24)8-17(16)25-18(26)7-14-11-31-20(22(28)29)19(14)21(25)27/h1-6,8,11H,7,10H2,(H,28,29).
What are the key properties of 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 452.88 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 158098192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).