2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid

C14H11NO4S — CID 61300128

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11NO4S/c16-14(17)10-3-4-15-13(6-10)20-7-9-1-2-11-12(5-9)19-8-18-11/h1-6H,7-8H2,(H,16,17)
InChIKeyVKLICTKWTBZRAO-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.80
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid

2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 61300128) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid
PubChem CID61300128
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11NO4S/c16-14(17)10-3-4-15-13(6-10)20-7-9-1-2-11-12(5-9)19-8-18-11/h1-6H,7-8H2,(H,16,17)
InChIKeyVKLICTKWTBZRAO-UHFFFAOYSA-N
XLogP2.80
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942980
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 79772568
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 55040990
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid
CID 66156619
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine
CID 95918645
2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107041022
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid (CID 61300128) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(SCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is VKLICTKWTBZRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-14(17)10-3-4-15-13(6-10)20-7-9-1-2-11-12(5-9)19-8-18-11/h1-6H,7-8H2,(H,16,17).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 61300128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).