4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C12H16N2O3S — CID 114233075

IUPAC4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCN(CC)C(=O)CSc1ccncc1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-3-14(4-2)11(15)8-18-10-5-6-13-7-9(10)12(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyQRKZQSPZXKXCGC-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.74
Rot. Bonds6

About 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 114233075) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID114233075
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCN(CC)C(=O)CSc1ccncc1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-3-14(4-2)11(15)8-18-10-5-6-13-7-9(10)12(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyQRKZQSPZXKXCGC-UHFFFAOYSA-N
XLogP1.74
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethylsulfanyl)pyridine-3-carboxylic acid
CID 79007092
2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 2361989
4-[ethyl(2-methylpropyl)carbamoyl]pyridine-3-carboxylic acid
CID 114244330
4-(methyldisulfanyl)pyridine-3-carboxylic acid
CID 135338592
5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 114234240
4-[ethyl(methyl)amino]pyridine-3-carboxylic acid
CID 81233141
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 81238875
4-[cyclopropylmethyl(ethyl)carbamoyl]pyridine-3-carboxylic acid
CID 114244404
2-amino-3-[2-(diethylamino)-2-oxoethyl]sulfanylbenzamide
CID 114234242
4-(2-fluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81237081
4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 114244443

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 114233075) is 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CCN(CC)C(=O)CSc1ccncc1C(=O)O.
What is the InChIKey of 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is QRKZQSPZXKXCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-14(4-2)11(15)8-18-10-5-6-13-7-9(10)12(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 114233075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).