1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione

C13H14N2O4S — CID 11358342

IUPAC1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C/C=C/C(O)CO)cc1-c1cccs1
InChIInChI=1S/C13H14N2O4S/c16-8-9(17)3-1-5-15-7-10(11-4-2-6-20-11)12(18)14-13(15)19/h1-4,6-7,9,16-17H,5,8H2,(H,14,18,19)/b3-1+
InChIKeyIKKLOCMFVMEEFV-HNQUOIGGSA-N
MW294.33 g/mol
LogP0.17
Rot. Bonds5

About 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione

1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione (PubChem CID 11358342) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione
PubChem CID11358342
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C/C=C/C(O)CO)cc1-c1cccs1
InChIInChI=1S/C13H14N2O4S/c16-8-9(17)3-1-5-15-7-10(11-4-2-6-20-11)12(18)14-13(15)19/h1-4,6-7,9,16-17H,5,8H2,(H,14,18,19)/b3-1+
InChIKeyIKKLOCMFVMEEFV-HNQUOIGGSA-N
XLogP0.17
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,3R,4R)-4-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl acetate
CID 10522908
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane
CID 121487295
1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione
CID 65438358
(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
CID 63776895
5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione
CID 58994211
[4-(hydroxymethyl)-2,5-dithiophen-2-ylphenyl]methanol
CID 137421749
2-methyl-4-thiophen-2-ylisoquinolin-1-one
CID 134987161
(2S)-2-amino-2-(2-thiophen-2-ylphenyl)ethanol
CID 66514296
3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
CID 1414561
[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate
CID 11825312
5-(5-formyl-4-thiophen-2-yl-1H-pyrrol-2-yl)-3-thiophen-2-yl-1H-pyrrole-2-carbaldehyde
CID 102347965
[(E)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
CID 50993719

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione (CID 11358342) is 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione is O=c1[nH]c(=O)n(C/C=C/C(O)CO)cc1-c1cccs1.
What is the InChIKey of 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione?
The InChIKey is IKKLOCMFVMEEFV-HNQUOIGGSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-8-9(17)3-1-5-15-7-10(11-4-2-6-20-11)12(18)14-13(15)19/h1-4,6-7,9,16-17H,5,8H2,(H,14,18,19)/b3-1+.
What are the key properties of 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione?
1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione has a molecular weight of 294.33 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,5-dihydroxypent-2-enyl]-5-thiophen-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 11358342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).