2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C15H12BrFN2O4S — CID 118972809

IUPAC2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1cc(OCF)ccc1Br
InChIInChI=1S/C15H12BrFN2O4S/c16-11-4-3-9(23-8-17)6-12(11)19-13(20)7-24-14-10(15(21)22)2-1-5-18-14/h1-6H,7-8H2,(H,19,20)(H,21,22)
InChIKeyPUUVCGOTTZJQQA-UHFFFAOYSA-N
MW415.24 g/mol
LogP3.58
Rot. Bonds7

About 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 118972809) has the molecular formula C15H12BrFN2O4S and a molecular weight of 415.24 g/mol. Its IUPAC name is 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID118972809
Molecular FormulaC15H12BrFN2O4S
Molecular Weight415.24 g/mol
Exact Mass413.97
IUPAC Name2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1cc(OCF)ccc1Br
InChIInChI=1S/C15H12BrFN2O4S/c16-11-4-3-9(23-8-17)6-12(11)19-13(20)7-24-14-10(15(21)22)2-1-5-18-14/h1-6H,7-8H2,(H,19,20)(H,21,22)
InChIKeyPUUVCGOTTZJQQA-UHFFFAOYSA-N
XLogP3.58
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4206792
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174565
2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 45446465
2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757778
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174564
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 2371854
potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 72703544

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 118972809) is 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)Nc1cc(OCF)ccc1Br.
What is the InChIKey of 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is PUUVCGOTTZJQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O4S/c16-11-4-3-9(23-8-17)6-12(11)19-13(20)7-24-14-10(15(21)22)2-1-5-18-14/h1-6H,7-8H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 415.24 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 118972809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).