[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C13H15N3O4S — CID 2079481

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cccnc1SC
InChIInChI=1S/C13H15N3O4S/c1-3-6-15-13(19)16-10(17)8-20-12(18)9-5-4-7-14-11(9)21-2/h3-5,7H,1,6,8H2,2H3,(H2,15,16,17,19)
InChIKeyJICDKQAWYBSLSZ-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.97
Rot. Bonds6

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2079481) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2079481
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cccnc1SC
InChIInChI=1S/C13H15N3O4S/c1-3-6-15-13(19)16-10(17)8-20-12(18)9-5-4-7-14-11(9)21-2/h3-5,7H,1,6,8H2,2H3,(H2,15,16,17,19)
InChIKeyJICDKQAWYBSLSZ-UHFFFAOYSA-N
XLogP0.97
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572607
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764900
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765544
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520239
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572727
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343862
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8003023
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605579
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate
CID 2630450
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] pyrazine-2-carboxylate
CID 2628622
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42969414

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2079481) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1cccnc1SC.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is JICDKQAWYBSLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-3-6-15-13(19)16-10(17)8-20-12(18)9-5-4-7-14-11(9)21-2/h3-5,7H,1,6,8H2,2H3,(H2,15,16,17,19).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2079481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).