2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid

C13H20N2O3S — CID 68814739

IUPAC2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid
SMILESCCCS(=O)c1cc(C(=O)O)cc(NC(C)CC)n1
InChIInChI=1S/C13H20N2O3S/c1-4-6-19(18)12-8-10(13(16)17)7-11(15-12)14-9(3)5-2/h7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQVPJFHXKHQGTGF-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.51
Rot. Bonds7

About 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid

2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid (PubChem CID 68814739) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid
PubChem CID68814739
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid
SMILESCCCS(=O)c1cc(C(=O)O)cc(NC(C)CC)n1
InChIInChI=1S/C13H20N2O3S/c1-4-6-19(18)12-8-10(13(16)17)7-11(15-12)14-9(3)5-2/h7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQVPJFHXKHQGTGF-UHFFFAOYSA-N
XLogP2.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid?
The IUPAC name of 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid (CID 68814739) is 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid is CCCS(=O)c1cc(C(=O)O)cc(NC(C)CC)n1.
What is the InChIKey of 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid?
The InChIKey is QVPJFHXKHQGTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-6-19(18)12-8-10(13(16)17)7-11(15-12)14-9(3)5-2/h7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid?
2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid is sourced from PubChem (CID 68814739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).