2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C15H13FN2O3S — CID 2371853

IUPAC2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)NCc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3S/c16-11-5-3-10(4-6-11)8-18-13(19)9-22-14-12(15(20)21)2-1-7-17-14/h1-7H,8-9H2,(H,18,19)(H,20,21)
InChIKeyOBMIEFOHKGNXGH-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.33
Rot. Bonds6

About 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2371853) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID2371853
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)NCc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3S/c16-11-5-3-10(4-6-11)8-18-13(19)9-22-14-12(15(20)21)2-1-7-17-14/h1-7H,8-9H2,(H,18,19)(H,20,21)
InChIKeyOBMIEFOHKGNXGH-UHFFFAOYSA-N
XLogP2.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Propylthio)nicotinic acid
CID 2774526
2-(Pentylthio)nicotinic acid
CID 2774528
2-{[(3-Bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 4249714
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
2-((Carboxymethyl)sulfanyl)pyridine-3-carboxylic acid
CID 736251
2-((3,4-Dimethylphenyl)sulfanyl)pyridine-3-carboxylic acid
CID 2454959
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Allylthio)nicotinic acid
CID 1810568
2-(Methylthio)nicotinic acid
CID 262400
2-(Ethylthio)nicotinic acid
CID 591734
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 2371853) is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is OBMIEFOHKGNXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c16-11-5-3-10(4-6-11)8-18-13(19)9-22-14-12(15(20)21)2-1-7-17-14/h1-7H,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2371853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).