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

C14H11ClN2O3S — CID 5098515

IUPAC2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O3S/c15-9-3-5-10(6-4-9)17-12(18)8-21-13-11(14(19)20)2-1-7-16-13/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyHYLJNOFYTGTZOD-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.16
Rot. Bonds5

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

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 5098515) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID5098515
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O3S/c15-9-3-5-10(6-4-9)17-12(18)8-21-13-11(14(19)20)2-1-7-16-13/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyHYLJNOFYTGTZOD-UHFFFAOYSA-N
XLogP3.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 5098515) is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is HYLJNOFYTGTZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-9-3-5-10(6-4-9)17-12(18)8-21-13-11(14(19)20)2-1-7-16-13/h1-7H,8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 322.77 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 5098515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).