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

C14H11BrN2O3S — CID 4206792

IUPAC2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccccc1Br
InChIInChI=1S/C14H11BrN2O3S/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)
InChIKeyFVNWURRSHDAFBS-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.27
Rot. Bonds5

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

2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 4206792) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is 2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID4206792
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccccc1Br
InChIInChI=1S/C14H11BrN2O3S/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)
InChIKeyFVNWURRSHDAFBS-UHFFFAOYSA-N
XLogP3.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757778
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174565
2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 118972809
2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 45446465
N-(2-bromophenyl)-2-[[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]amino]acetamide
CID 55496429
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174564
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
2-(2-bromophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 51258941
N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
CID 1458066
2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid
CID 116788531

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 4206792) is 2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)Nc1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is FVNWURRSHDAFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/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-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 367.22 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 4206792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).