2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C14H20N2O3S — CID 4130454

IUPAC2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCCN(CCC)C(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-3-8-16(9-4-2)12(17)10-20-13-11(14(18)19)6-5-7-15-13/h5-7H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyXLNVQDZZUQTIFJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.52
Rot. Bonds8

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

2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 4130454) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID4130454
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCCN(CCC)C(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-3-8-16(9-4-2)12(17)10-20-13-11(14(18)19)6-5-7-15-13/h5-7H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyXLNVQDZZUQTIFJ-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

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Related Compounds

6,6'-Dithiodinicotinic acid
CID 85040
2-(Propylthio)nicotinic acid
CID 2774526
2-[(4-Chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
CID 725043
Trigonelline Hydrochloride
CID 134606
2-(Pentylthio)nicotinic acid
CID 2774528
2-{[(3-Bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 4249714
3-Carboxy-1-methylpyridinium
CID 5571
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
2-((Carboxymethyl)sulfanyl)pyridine-3-carboxylic acid
CID 736251
2-((3,4-Dimethylphenyl)sulfanyl)pyridine-3-carboxylic acid
CID 2454959
2-[(4-Bromophenyl)sulfanyl]pyridine-3-carboxylic acid
CID 2125330

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 4130454) is 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CCCN(CCC)C(=O)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is XLNVQDZZUQTIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-8-16(9-4-2)12(17)10-20-13-11(14(18)19)6-5-7-15-13/h5-7H,3-4,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-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-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 4130454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).