4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid

C16H20N2O5S — CID 5461579

IUPAC4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
SMILESCCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1
InChIInChI=1S/C16H20N2O5S/c1-3-23-15(21)13-10(2)18(8-4-7-12(19)20)16(22)17-14(13)11-6-5-9-24-11/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,17,22)(H,19,20)
InChIKeyQYNAUKMWCMXPLJ-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.52
Rot. Bonds7

About 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid

4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid (PubChem CID 5461579) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
PubChem CID5461579
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
SMILESCCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1
InChIInChI=1S/C16H20N2O5S/c1-3-23-15(21)13-10(2)18(8-4-7-12(19)20)16(22)17-14(13)11-6-5-9-24-11/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,17,22)(H,19,20)
InChIKeyQYNAUKMWCMXPLJ-UHFFFAOYSA-N
XLogP2.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The IUPAC name of 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid (CID 5461579) is 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The canonical SMILES for 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid is CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1.
What is the InChIKey of 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The InChIKey is QYNAUKMWCMXPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-23-15(21)13-10(2)18(8-4-7-12(19)20)16(22)17-14(13)11-6-5-9-24-11/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,17,22)(H,19,20).
What are the key properties of 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid?
4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid has a molecular weight of 352.41 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 5461579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).