ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate

C15H15N3O6S — CID 4863567

IUPACethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)[nH]c(=O)[nH]c2=O)sc(C(C)=O)c1C
InChIInChI=1S/C15H15N3O6S/c1-4-24-14(22)9-6(2)10(7(3)19)25-13(9)16-5-8-11(20)17-15(23)18-12(8)21/h5H,4H2,1-3H3,(H3,17,18,20,21,23)
InChIKeyRSABHKUSIRBUPI-UHFFFAOYSA-N
MW365.37 g/mol
LogP1.27
Rot. Bonds5

About ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate (PubChem CID 4863567) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate
PubChem CID4863567
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Nameethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)[nH]c(=O)[nH]c2=O)sc(C(C)=O)c1C
InChIInChI=1S/C15H15N3O6S/c1-4-24-14(22)9-6(2)10(7(3)19)25-13(9)16-5-8-11(20)17-15(23)18-12(8)21/h5H,4H2,1-3H3,(H3,17,18,20,21,23)
InChIKeyRSABHKUSIRBUPI-UHFFFAOYSA-N
XLogP1.27
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4529250
ethyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3757785
ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 4200499
ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
CID 135684984
diethyl 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 2857220
ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate
CID 54432745
5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2286598
4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
CID 135915450
6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione
CID 135847275
ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 135466197
dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate
CID 2289598
diethyl 5-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 135592301

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate (CID 4863567) is ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2c(O)[nH]c(=O)[nH]c2=O)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate?
The InChIKey is RSABHKUSIRBUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-4-24-14(22)9-6(2)10(7(3)19)25-13(9)16-5-8-11(20)17-15(23)18-12(8)21/h5H,4H2,1-3H3,(H3,17,18,20,21,23).
What are the key properties of ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate has a molecular weight of 365.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4863567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).