2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid

C11H14N2O2S — CID 80585485

IUPAC2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCC2CCCS2)c1
InChIInChI=1S/C11H14N2O2S/c14-11(15)8-3-4-12-10(6-8)13-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,12,13)(H,14,15)
InChIKeyVOAFHLOWJJQSJR-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.09
Rot. Bonds4

About 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid

2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid (PubChem CID 80585485) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
PubChem CID80585485
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCC2CCCS2)c1
InChIInChI=1S/C11H14N2O2S/c14-11(15)8-3-4-12-10(6-8)13-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,12,13)(H,14,15)
InChIKeyVOAFHLOWJJQSJR-UHFFFAOYSA-N
XLogP2.09
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
CID 80599805
2-(methylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 80586098
2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325398
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridine-4-carboxylic acid
CID 79350996
3-(thian-2-ylmethylamino)benzoic acid
CID 102823211
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
2-(2-hydroxyethylamino)pyridine-4-carboxylic acid
CID 53408816
2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 80587042
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
6-methyl-N-(thiolan-2-ylmethyl)pyridazin-3-amine
CID 80586610
2-[3-(2-methylpiperidin-1-yl)propylamino]pyridine-4-carboxylic acid
CID 43176732

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid (CID 80585485) is 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid is O=C(O)c1ccnc(NCC2CCCS2)c1.
What is the InChIKey of 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid?
The InChIKey is VOAFHLOWJJQSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-11(15)8-3-4-12-10(6-8)13-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,12,13)(H,14,15).
What are the key properties of 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid?
2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 80585485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).