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

C14H11ClN2O3S — CID 757778

IUPAC2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccccc1Cl
InChIInChI=1S/C14H11ClN2O3S/c15-10-5-1-2-6-11(10)17-12(18)8-21-13-9(14(19)20)4-3-7-16-13/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyQBKSSTOECAIKJL-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.16
Rot. Bonds5

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

2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 757778) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID757778
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccccc1Cl
InChIInChI=1S/C14H11ClN2O3S/c15-10-5-1-2-6-11(10)17-12(18)8-21-13-9(14(19)20)4-3-7-16-13/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyQBKSSTOECAIKJL-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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Related Compounds

2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174565
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4206792
2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 45446465
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174564
2-[[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 24601940
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 118972809
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
N-(5-chloro-2-pyridinyl)-2-[(3-chloro-2-pyridinyl)sulfanyl]acetamide
CID 51319436
N-(2-bromophenyl)-2-[[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]amino]acetamide
CID 55496429
2-[[2-(2-chloroanilino)-2-oxoethyl]disulfanyl]-N-(2-chlorophenyl)acetamide
CID 71330084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 757778) is 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)Nc1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is QBKSSTOECAIKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-10-5-1-2-6-11(10)17-12(18)8-21-13-9(14(19)20)4-3-7-16-13/h1-7H,8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(2-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-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 757778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).