4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid

C12H14N2O3S — CID 79554308

IUPAC4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid
SMILESC=CCNC(=O)C(C)Sc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H14N2O3S/c1-3-5-14-11(15)8(2)18-9-4-6-13-10(7-9)12(16)17/h3-4,6-8H,1,5H2,2H3,(H,14,15)(H,16,17)
InChIKeyWSLWGZMLOFEEJI-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.56
Rot. Bonds6

About 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid

4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid (PubChem CID 79554308) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid
PubChem CID79554308
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid
SMILESC=CCNC(=O)C(C)Sc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H14N2O3S/c1-3-5-14-11(15)8(2)18-9-4-6-13-10(7-9)12(16)17/h3-4,6-8H,1,5H2,2H3,(H,14,15)(H,16,17)
InChIKeyWSLWGZMLOFEEJI-UHFFFAOYSA-N
XLogP1.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylpyridine-2-carboxylic acid
CID 79554034
4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149156
4-(1-amino-1-oxopropan-2-yl)sulfanylpyridine-2-carboxylic acid
CID 79554707
2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
CID 79134025
2-(3,4-dimethoxyphenyl)sulfanyl-N-prop-2-enylpropanamide
CID 43885751
4-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 43143115
(2R)-2-(1-phenylimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 33235361
4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid
CID 79554467
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 43117446
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51235906
4-(butan-2-ylamino)-N-prop-2-enylpyridine-2-carboxamide
CID 109202076
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739903

Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid (CID 79554308) is 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid is C=CCNC(=O)C(C)Sc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is WSLWGZMLOFEEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-5-14-11(15)8(2)18-9-4-6-13-10(7-9)12(16)17/h3-4,6-8H,1,5H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid?
4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).