4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid

C12H16N2O3S — CID 79554139

IUPAC4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
SMILESCN(C)C(=O)CCCSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3S/c1-14(2)11(15)4-3-7-18-9-5-6-13-10(8-9)12(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyASZXVGZOHOLXAD-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.74
Rot. Bonds6

About 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid

4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 79554139) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
PubChem CID79554139
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
SMILESCN(C)C(=O)CCCSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3S/c1-14(2)11(15)4-3-7-18-9-5-6-13-10(8-9)12(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyASZXVGZOHOLXAD-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

Computed Properties (RDKit)

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

Analyze 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
4-pent-3-ynylsulfanylpyridine-2-carboxylic acid
CID 104804258
4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid
CID 79554378
4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
CID 66355142
4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide
CID 64667036
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091
3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid
CID 43517555
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79561719
4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554876

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid (CID 79554139) is 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid is CN(C)C(=O)CCCSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is ASZXVGZOHOLXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14(2)11(15)4-3-7-18-9-5-6-13-10(8-9)12(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid?
4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-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-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).