2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid

C14H19NO4S — CID 22460489

IUPAC2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid
SMILESCCC(c1ccncc1)C(S)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-2-10(9-5-7-15-8-6-9)13(20)11(14(18)19)3-4-12(16)17/h5-8,10-11,13,20H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyYOGAIBCYMZDYQN-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.44
Rot. Bonds8

About 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid

2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid (PubChem CID 22460489) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid.

Molecular Properties

Compound Name2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid
PubChem CID22460489
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid
SMILESCCC(c1ccncc1)C(S)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-2-10(9-5-7-15-8-6-9)13(20)11(14(18)19)3-4-12(16)17/h5-8,10-11,13,20H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyYOGAIBCYMZDYQN-UHFFFAOYSA-N
XLogP2.44
TPSA87.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid
CID 22460665
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
2-pyridin-4-yl-2-sulfanylacetic acid
CID 19758802
2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid
CID 19357727
2-(pyridine-4-carbonyl)butanoic acid
CID 53419303
(4R)-4-amino-5-pyridin-4-ylpentanoic acid
CID 66644679
3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82329113
5-(ethylamino)-5-oxo-2-pyridin-4-ylpentanoic acid
CID 112515614
2-(1-methylpyrrolidin-3-yl)-2-pyridin-4-ylacetic acid
CID 83822398
2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
CID 18403085
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid?
The IUPAC name of 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid (CID 22460489) is 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid.
What is the SMILES notation for 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid?
The canonical SMILES for 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid is CCC(c1ccncc1)C(S)C(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid?
The InChIKey is YOGAIBCYMZDYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-10(9-5-7-15-8-6-9)13(20)11(14(18)19)3-4-12(16)17/h5-8,10-11,13,20H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid?
2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid has a molecular weight of 297.38 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid is sourced from PubChem (CID 22460489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).