2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid

C20H16N2O4S — CID 45446465

IUPAC2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-18(13-27-19-15(20(24)25)9-6-12-21-19)22-16-10-4-5-11-17(16)26-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,23)(H,24,25)
InChIKeyPPRWHMWUNXPMGV-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.30
Rot. Bonds7

About 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid

2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 45446465) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID45446465
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-18(13-27-19-15(20(24)25)9-6-12-21-19)22-16-10-4-5-11-17(16)26-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,23)(H,24,25)
InChIKeyPPRWHMWUNXPMGV-UHFFFAOYSA-N
XLogP4.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4206792
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-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 118972809
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 9273045
methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate
CID 8785395
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 7977885
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 18171782
N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
N-(2-phenoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2525689

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid (CID 45446465) is 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is PPRWHMWUNXPMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c23-18(13-27-19-15(20(24)25)9-6-12-21-19)22-16-10-4-5-11-17(16)26-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,23)(H,24,25).
What are the key properties of 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 380.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 45446465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).