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

C14H20N2O3S — CID 61301257

IUPAC2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid
SMILESCCN(CC)C(=O)CCCSc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H20N2O3S/c1-3-16(4-2)13(17)6-5-9-20-12-10-11(14(18)19)7-8-15-12/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyUNNYXHIHCYOJEK-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.52
Rot. Bonds8

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

2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 61301257) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid
PubChem CID61301257
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid
SMILESCCN(CC)C(=O)CCCSc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H20N2O3S/c1-3-16(4-2)13(17)6-5-9-20-12-10-11(14(18)19)7-8-15-12/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyUNNYXHIHCYOJEK-UHFFFAOYSA-N
XLogP2.52
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid
CID 61301256
2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 61300890
2-propylsulfanylpyridine-4-carbohydrazide
CID 175031820
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
2-propylsulfanylpyridine-4-carboxamide
CID 22298978
4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid
CID 79140517
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300490
2-tert-butylsulfanyl-N-ethyl-N-(2-hydroxy-2-methylpropyl)pyridine-4-carboxamide
CID 110007448
2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107041022
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 64771602

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid (CID 61301257) is 2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid is CCN(CC)C(=O)CCCSc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is UNNYXHIHCYOJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-16(4-2)13(17)6-5-9-20-12-10-11(14(18)19)7-8-15-12/h7-8,10H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid?
2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61301257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).