2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

C13H18N2O3S — CID 60675395

IUPAC2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCNC(=O)C(C)Sc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-5-14-11(16)9(4)19-12-10(13(17)18)7(2)6-8(3)15-12/h6,9H,5H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyCKXHDKQBWRAHEQ-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.01
Rot. Bonds5

About 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 60675395) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID60675395
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCNC(=O)C(C)Sc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-5-14-11(16)9(4)19-12-10(13(17)18)7(2)6-8(3)15-12/h6,9H,5H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyCKXHDKQBWRAHEQ-UHFFFAOYSA-N
XLogP2.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60675441
4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514193
2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 45305801
2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 55061386
2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 45289360
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 65364374
2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 45292797
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
4,6-dimethyl-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 54896310
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 61358163
4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 45292904
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201

Frequently Asked Questions

What is the IUPAC name of 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (CID 60675395) is 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is CCNC(=O)C(C)Sc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is CKXHDKQBWRAHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-5-14-11(16)9(4)19-12-10(13(17)18)7(2)6-8(3)15-12/h6,9H,5H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 60675395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).