4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid

C26H20FNO4S — CID 58167886

IUPAC4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4csc(C(=O)O)c4)c3)cc2)c1
InChIInChI=1S/C26H20FNO4S/c1-16-2-7-23(27)18(10-16)12-20(29)11-17-3-5-21(6-4-17)32-22-8-9-28-24(14-22)19-13-25(26(30)31)33-15-19/h2-10,13-15H,11-12H2,1H3,(H,30,31)
InChIKeyQXHHEHMCALZILW-UHFFFAOYSA-N
MW461.51 g/mol
LogP6.10
Rot. Bonds8

About 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid

4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 58167886) has the molecular formula C26H20FNO4S and a molecular weight of 461.51 g/mol. Its IUPAC name is 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid
PubChem CID58167886
Molecular FormulaC26H20FNO4S
Molecular Weight461.51 g/mol
Exact Mass461.11
IUPAC Name4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4csc(C(=O)O)c4)c3)cc2)c1
InChIInChI=1S/C26H20FNO4S/c1-16-2-7-23(27)18(10-16)12-20(29)11-17-3-5-21(6-4-17)32-22-8-9-28-24(14-22)19-13-25(26(30)31)33-15-19/h2-10,13-15H,11-12H2,1H3,(H,30,31)
InChIKeyQXHHEHMCALZILW-UHFFFAOYSA-N
XLogP6.10
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[4-(6-fluoro-1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]-2-methoxybenzoic acid
CID 10162727
(3S)-3-[4-[[3-[[pyridin-4-ylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134134433
[4-[2-(2-Propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate
CID 25012734
4-{4-[4-({[(2-Fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}thiophene-2-carboxylic acid
CID 67042520
Methyl 4-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}thiophene-2-carboxylate
CID 67042545
(E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid
CID 169092969
6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic Acid
CID 10047844
5-[[4-[6-Fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 10163577
5-[[4-[6-Fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 10228343
5-[4-(6-fluoro-1-thiophen-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-2-methoxy-benzoic acid
CID 17964337
6-[4-(4-Fluorophenoxy)phenyl]pyridine-3-carboxylic acid
CID 21957360
5-(3-Fluoro-5-isocyano-4-pyridin-2-yloxyphenyl)thiophene-2-carboxylic acid
CID 57933616

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid (CID 58167886) is 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4csc(C(=O)O)c4)c3)cc2)c1.
What is the InChIKey of 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is QXHHEHMCALZILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO4S/c1-16-2-7-23(27)18(10-16)12-20(29)11-17-3-5-21(6-4-17)32-22-8-9-28-24(14-22)19-13-25(26(30)31)33-15-19/h2-10,13-15H,11-12H2,1H3,(H,30,31).
What are the key properties of 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid?
4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 461.51 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58167886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).