3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid

C11H16N2O5S — CID 43092731

IUPAC3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid
SMILESCCOC(=O)C1=C(CSCCC(=O)O)NC(=O)NC1
InChIInChI=1S/C11H16N2O5S/c1-2-18-10(16)7-5-12-11(17)13-8(7)6-19-4-3-9(14)15/h2-6H2,1H3,(H,14,15)(H2,12,13,17)
InChIKeyFLQLICHLXZVSMY-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.32
Rot. Bonds7

About 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid

3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid (PubChem CID 43092731) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid
PubChem CID43092731
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid
SMILESCCOC(=O)C1=C(CSCCC(=O)O)NC(=O)NC1
InChIInChI=1S/C11H16N2O5S/c1-2-18-10(16)7-5-12-11(17)13-8(7)6-19-4-3-9(14)15/h2-6H2,1H3,(H,14,15)(H2,12,13,17)
InChIKeyFLQLICHLXZVSMY-UHFFFAOYSA-N
XLogP0.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 66227241
ethyl 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31523890
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 6-(azocan-1-ium-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8550075
ethyl 6-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9487277
ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33055290
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8547566
ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8749857
ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38862737
ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 22109614
ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55518165
ethyl 6-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 114398811

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid (CID 43092731) is 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid is CCOC(=O)C1=C(CSCCC(=O)O)NC(=O)NC1.
What is the InChIKey of 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid?
The InChIKey is FLQLICHLXZVSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-2-18-10(16)7-5-12-11(17)13-8(7)6-19-4-3-9(14)15/h2-6H2,1H3,(H,14,15)(H2,12,13,17).
What are the key properties of 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid?
3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43092731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).