4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

C12H16N2O3S — CID 79554876

IUPAC4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCCCCNC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3S/c1-2-3-5-14-11(15)8-18-9-4-6-13-10(7-9)12(16)17/h4,6-7H,2-3,5,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyJJMXVXGSOGWECK-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.79
Rot. Bonds7

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

4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 79554876) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
PubChem CID79554876
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCCCCNC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3S/c1-2-3-5-14-11(15)8-18-9-4-6-13-10(7-9)12(16)17/h4,6-7H,2-3,5,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyJJMXVXGSOGWECK-UHFFFAOYSA-N
XLogP1.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554045
4-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554554
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554641
4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79561719
N-(butylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8787700
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554377
4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554470
2-(butylcarbamoyl)pyridine-4-carboxylic acid
CID 122055000
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
4-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 43143115
N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide
CID 82165584

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (CID 79554876) is 4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is CCCCNC(=O)CSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is JJMXVXGSOGWECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-3-5-14-11(15)8-18-9-4-6-13-10(7-9)12(16)17/h4,6-7H,2-3,5,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).