3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid

C21H16FNO3S — CID 147420566

IUPAC3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2ccc(C(=O)Cc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C21H16FNO3S/c22-18-7-4-14(5-8-18)11-19(24)17-6-9-20(23-12-17)27-13-15-2-1-3-16(10-15)21(25)26/h1-10,12H,11,13H2,(H,25,26)
InChIKeyDSJYTIQOTFHNPF-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.64
Rot. Bonds7

About 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid

3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid (PubChem CID 147420566) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
PubChem CID147420566
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2ccc(C(=O)Cc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C21H16FNO3S/c22-18-7-4-14(5-8-18)11-19(24)17-6-9-20(23-12-17)27-13-15-2-1-3-16(10-15)21(25)26/h1-10,12H,11,13H2,(H,25,26)
InChIKeyDSJYTIQOTFHNPF-UHFFFAOYSA-N
XLogP4.64
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
2-[(2-Oxo-2-phenylethyl)thio]nicotinic acid
CID 2046224
3-[(3,5-Dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 68596111
2-((2,4-Dimethylphenyl)sulfanyl)pyridine-3-carboxylic acid
CID 2560348
2-((4-Methylphenyl)thio)-3-pyridinecarboxylic acid
CID 725031
2-(4-Methyl-benzylsulfanyl)-nicotinic acid
CID 757777
2-[(2-Oxo-2-phenylethyl)sulfanyl]isonicotinic acid
CID 902074
2-[(2,5-Dimethylphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4095681
2-[(3-Methylphenyl)methylthio]pyridine-3-carboxylic acid
CID 4136409
2-(2-Naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid
CID 4262514

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid (CID 147420566) is 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2ccc(C(=O)Cc3ccc(F)cc3)cn2)c1.
What is the InChIKey of 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid?
The InChIKey is DSJYTIQOTFHNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S/c22-18-7-4-14(5-8-18)11-19(24)17-6-9-20(23-12-17)27-13-15-2-1-3-16(10-15)21(25)26/h1-10,12H,11,13H2,(H,25,26).
What are the key properties of 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid?
3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(4-fluorophenyl)acetyl]-2-pyridinyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 147420566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).