ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate

C11H15N3O6S — CID 115538991

IUPACethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O6S/c1-3-5-14(7-9(15)20-4-2)21(18,19)8-6-12-11(17)13-10(8)16/h3,6H,1,4-5,7H2,2H3,(H2,12,13,16,17)
InChIKeyNVGWFBJJYICXLI-UHFFFAOYSA-N
MW317.32 g/mol
LogP-1.20
Rot. Bonds7

About ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate

ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate (PubChem CID 115538991) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate
PubChem CID115538991
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Nameethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O6S/c1-3-5-14(7-9(15)20-4-2)21(18,19)8-6-12-11(17)13-10(8)16/h3,6H,1,4-5,7H2,2H3,(H2,12,13,16,17)
InChIKeyNVGWFBJJYICXLI-UHFFFAOYSA-N
XLogP-1.20
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-1.20
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

2,4-dioxo-N,N-bis(prop-2-enyl)-1H-pyrimidine-5-sulfonamide
CID 21008159
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
methyl 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-ethylamino]propanoate
CID 61010503
ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate
CID 78924674
ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate
CID 78977818
ethyl 2-[[methyl(propan-2-yl)sulfamoyl]-prop-2-enylamino]acetate
CID 78977560
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273347
ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate
CID 78978422
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-prop-2-enylamino]acetate
CID 113331322
N-(2-aminoethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 62686616
CID 158810794
CID 158810794

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate (CID 115538991) is ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate?
The InChIKey is NVGWFBJJYICXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-3-5-14(7-9(15)20-4-2)21(18,19)8-6-12-11(17)13-10(8)16/h3,6H,1,4-5,7H2,2H3,(H2,12,13,16,17).
What are the key properties of ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate?
ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate has a molecular weight of 317.32 g/mol, XLogP of -1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 115538991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).