6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid

C13H18N2O3S — CID 61304773

IUPAC6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCN(CC)C(=O)C(C)Sc1ccc(C(=O)O)cn1
InChIInChI=1S/C13H18N2O3S/c1-4-15(5-2)12(16)9(3)19-11-7-6-10(8-14-11)13(17)18/h6-9H,4-5H2,1-3H3,(H,17,18)
InChIKeyHKRJRVVSWGDIQF-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.13
Rot. Bonds6

About 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid

6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 61304773) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID61304773
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCN(CC)C(=O)C(C)Sc1ccc(C(=O)O)cn1
InChIInChI=1S/C13H18N2O3S/c1-4-15(5-2)12(16)9(3)19-11-7-6-10(8-14-11)13(17)18/h6-9H,4-5H2,1-3H3,(H,17,18)
InChIKeyHKRJRVVSWGDIQF-UHFFFAOYSA-N
XLogP2.13
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
CID 1486219
6-(1-amino-1-oxopropan-2-yl)sulfanylpyridine-3-carboxylic acid
CID 61305058
6-[ethyl(2-methylpropanoyl)amino]pyridine-3-carboxylic acid
CID 115268236
6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61299342
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
6-(diethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427227
6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
CID 61485145
6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304825
6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid
CID 61304813
6-[propanoyl(propan-2-yl)amino]pyridine-3-carboxylic acid
CID 115268252
6-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304778
6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid
CID 54979268

Frequently Asked Questions

What is the IUPAC name of 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid (CID 61304773) is 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid is CCN(CC)C(=O)C(C)Sc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is HKRJRVVSWGDIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-15(5-2)12(16)9(3)19-11-7-6-10(8-14-11)13(17)18/h6-9H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid?
6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(diethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61304773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).