6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid

C12H13N3O4S — CID 61305115

IUPAC6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid
SMILESC=CCNC(=O)NC(=O)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H13N3O4S/c1-2-5-13-12(19)15-9(16)7-20-10-4-3-8(6-14-10)11(17)18/h2-4,6H,1,5,7H2,(H,17,18)(H2,13,15,16,19)
InChIKeyLMEQGWROAPJFIH-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.88
Rot. Bonds6

About 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid

6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 61305115) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID61305115
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid
SMILESC=CCNC(=O)NC(=O)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H13N3O4S/c1-2-5-13-12(19)15-9(16)7-20-10-4-3-8(6-14-10)11(17)18/h2-4,6H,1,5,7H2,(H,17,18)(H2,13,15,16,19)
InChIKeyLMEQGWROAPJFIH-UHFFFAOYSA-N
XLogP0.88
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid (CID 61305115) is 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid is C=CCNC(=O)NC(=O)CSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is LMEQGWROAPJFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-2-5-13-12(19)15-9(16)7-20-10-4-3-8(6-14-10)11(17)18/h2-4,6H,1,5,7H2,(H,17,18)(H2,13,15,16,19).
What are the key properties of 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid?
6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61305115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).