2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid

C12H18N2O3S — CID 113480059

IUPAC2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)cc(NCCS(C)=O)n1
InChIInChI=1S/C12H18N2O3S/c1-8(2)10-6-9(12(15)16)7-11(14-10)13-4-5-18(3)17/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyZSTJWAJFQAIVOD-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.69
Rot. Bonds6

About 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid

2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid (PubChem CID 113480059) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid
PubChem CID113480059
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)cc(NCCS(C)=O)n1
InChIInChI=1S/C12H18N2O3S/c1-8(2)10-6-9(12(15)16)7-11(14-10)13-4-5-18(3)17/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyZSTJWAJFQAIVOD-UHFFFAOYSA-N
XLogP1.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)propylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 113380228
2-(2-methoxypropylamino)-6-propan-2-ylpyridine-4-carboxylic acid
CID 102698553
2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429356
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 106034851
2-(1,3-dihydroxypropan-2-ylamino)-6-propan-2-ylpyridine-4-carboxylic acid
CID 113380303
2-(3-methylbutan-2-ylamino)-6-propan-2-ylpyridine-4-carboxylic acid
CID 113380101
2-[[1-(dimethylamino)cyclobutyl]methylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 105418612
2-[(3-methyl-4-pyridinyl)methylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 114700707
2-[(3-hydroxycyclobutyl)amino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 113380308
2-[(1-methylcyclobutyl)amino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 113485557
2-(2-methylbutan-2-yloxy)-6-propan-2-ylpyridine-4-carboxylic acid
CID 113379620
3-(2-methylsulfinylethylamino)benzoic acid
CID 102823367

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid?
The IUPAC name of 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid (CID 113480059) is 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid is CC(C)c1cc(C(=O)O)cc(NCCS(C)=O)n1.
What is the InChIKey of 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid?
The InChIKey is ZSTJWAJFQAIVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(2)10-6-9(12(15)16)7-11(14-10)13-4-5-18(3)17/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid?
2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 113480059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).