4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

C10H11N3O4S — CID 79554045

IUPAC4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCNC(=O)NC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C10H11N3O4S/c1-11-10(17)13-8(14)5-18-6-2-3-12-7(4-6)9(15)16/h2-4H,5H2,1H3,(H,15,16)(H2,11,13,14,17)
InChIKeyYXJSWXBLXVVGRR-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.33
Rot. Bonds4

About 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 79554045) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
PubChem CID79554045
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCNC(=O)NC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C10H11N3O4S/c1-11-10(17)13-8(14)5-18-6-2-3-12-7(4-6)9(15)16/h2-4H,5H2,1H3,(H,15,16)(H2,11,13,14,17)
InChIKeyYXJSWXBLXVVGRR-UHFFFAOYSA-N
XLogP0.33
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (CID 79554045) is 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is CNC(=O)NC(=O)CSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is YXJSWXBLXVVGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-11-10(17)13-8(14)5-18-6-2-3-12-7(4-6)9(15)16/h2-4H,5H2,1H3,(H,15,16)(H2,11,13,14,17).
What are the key properties of 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).