6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C12H16N2O3S — CID 61299342

IUPAC6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCC(C)NC(=O)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H16N2O3S/c1-3-8(2)14-10(15)7-18-11-5-4-9(6-13-11)12(16)17/h4-6,8H,3,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLJNLLBGEGJPNPT-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.79
Rot. Bonds6

About 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 61299342) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID61299342
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCC(C)NC(=O)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H16N2O3S/c1-3-8(2)14-10(15)7-18-11-5-4-9(6-13-11)12(16)17/h4-6,8H,3,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLJNLLBGEGJPNPT-UHFFFAOYSA-N
XLogP1.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 61299342) is 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CCC(C)NC(=O)CSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is LJNLLBGEGJPNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-8(2)14-10(15)7-18-11-5-4-9(6-13-11)12(16)17/h4-6,8H,3,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61299342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).