6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate

C15H22N2O3S — CID 169034529

IUPAC6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCn1ccc(=O)n(CC)c1=S
InChIInChI=1S/C15H22N2O3S/c1-3-14(19)20-12-8-6-5-7-10-16-11-9-13(18)17(4-2)15(16)21/h3,9,11H,1,4-8,10,12H2,2H3
InChIKeyGJPLIDOVGQVBBU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.69
Rot. Bonds9

About 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate

6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate (PubChem CID 169034529) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate.

Molecular Properties

Compound Name6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate
PubChem CID169034529
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCn1ccc(=O)n(CC)c1=S
InChIInChI=1S/C15H22N2O3S/c1-3-14(19)20-12-8-6-5-7-10-16-11-9-13(18)17(4-2)15(16)21/h3,9,11H,1,4-8,10,12H2,2H3
InChIKeyGJPLIDOVGQVBBU-UHFFFAOYSA-N
XLogP2.69
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate
CID 169034461
8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
CID 166946624
6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl prop-2-enoate
CID 166946378
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
decyl prop-2-enoate
CID 162172023
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate?
The IUPAC name of 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate (CID 169034529) is 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate.
What is the SMILES notation for 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate?
The canonical SMILES for 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate is C=CC(=O)OCCCCCCn1ccc(=O)n(CC)c1=S.
What is the InChIKey of 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate?
The InChIKey is GJPLIDOVGQVBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-14(19)20-12-8-6-5-7-10-16-11-9-13(18)17(4-2)15(16)21/h3,9,11H,1,4-8,10,12H2,2H3.
What are the key properties of 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate?
6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate has a molecular weight of 310.42 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate is sourced from PubChem (CID 169034529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).