2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid

C22H16FNO3S — CID 156538238

IUPAC2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid
SMILESCCOc1cccc(-c2csc(-c3cc(C(=O)O)c4cc(F)ccc4n3)c2)c1
InChIInChI=1S/C22H16FNO3S/c1-2-27-16-5-3-4-13(8-16)14-9-21(28-12-14)20-11-18(22(25)26)17-10-15(23)6-7-19(17)24-20/h3-12H,2H2,1H3,(H,25,26)
InChIKeyQJPGBSSLGZIJSJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.87
Rot. Bonds5

About 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid

2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid (PubChem CID 156538238) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid
PubChem CID156538238
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid
SMILESCCOc1cccc(-c2csc(-c3cc(C(=O)O)c4cc(F)ccc4n3)c2)c1
InChIInChI=1S/C22H16FNO3S/c1-2-27-16-5-3-4-13(8-16)14-9-21(28-12-14)20-11-18(22(25)26)17-10-15(23)6-7-19(17)24-20/h3-12H,2H2,1H3,(H,25,26)
InChIKeyQJPGBSSLGZIJSJ-UHFFFAOYSA-N
XLogP5.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380369
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate
CID 170148921
6-fluoro-2-[4-[3-(methoxymethyl)phenyl]phenyl]quinoline-4-carboxylic acid
CID 153380413
2-(3-ethoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139832
2-(4-ethoxyphenyl)-6-ethylquinoline-4-carboxylic acid
CID 4021744
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
3-(3-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445938
6-ethoxy-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 4021032
6-fluoro-2-(1,3-thiazol-2-yl)quinoline-4-carboxylic acid
CID 64988325
6-fluoro-2-[3-fluoro-4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 156547298
6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid
CID 156802368

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid (CID 156538238) is 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid is CCOc1cccc(-c2csc(-c3cc(C(=O)O)c4cc(F)ccc4n3)c2)c1.
What is the InChIKey of 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid?
The InChIKey is QJPGBSSLGZIJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S/c1-2-27-16-5-3-4-13(8-16)14-9-21(28-12-14)20-11-18(22(25)26)17-10-15(23)6-7-19(17)24-20/h3-12H,2H2,1H3,(H,25,26).
What are the key properties of 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid?
2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid is sourced from PubChem (CID 156538238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).