3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid

C11H13N3O4S — CID 91551739

IUPAC3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(/C=N/c1ccnc(SC)n1)C(=O)O
InChIInChI=1S/C11H13N3O4S/c1-3-18-10(17)7(9(15)16)6-13-8-4-5-12-11(14-8)19-2/h4-7H,3H2,1-2H3,(H,15,16)/b13-6+
InChIKeyKKKFBLUVWOYMLV-AWNIVKPZSA-N
MW283.31 g/mol
LogP1.16
Rot. Bonds6

About 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid

3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid (PubChem CID 91551739) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid
PubChem CID91551739
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(/C=N/c1ccnc(SC)n1)C(=O)O
InChIInChI=1S/C11H13N3O4S/c1-3-18-10(17)7(9(15)16)6-13-8-4-5-12-11(14-8)19-2/h4-7H,3H2,1-2H3,(H,15,16)/b13-6+
InChIKeyKKKFBLUVWOYMLV-AWNIVKPZSA-N
XLogP1.16
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate
CID 91185825
ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate
CID 54465384
ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate
CID 79357158
ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate
CID 54436155
diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate
CID 91495713
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid
CID 68556483
1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
CID 59606606
3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one
CID 119084151
ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
(Z)-3-ethoxy-2-(2-methylsulfanylpyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 22452591

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid (CID 91551739) is 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid is CCOC(=O)C(/C=N/c1ccnc(SC)n1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid?
The InChIKey is KKKFBLUVWOYMLV-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-3-18-10(17)7(9(15)16)6-13-8-4-5-12-11(14-8)19-2/h4-7H,3H2,1-2H3,(H,15,16)/b13-6+.
What are the key properties of 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid?
3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid has a molecular weight of 283.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[(2-methylsulfanylpyrimidin-4-yl)iminomethyl]-3-oxopropanoic acid is sourced from PubChem (CID 91551739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).