[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate

C19H14N2O4S — CID 7217955

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C19H14N2O4S/c22-16-11-15(13-26-19-20-9-4-10-21-19)24-12-17(16)25-18(23)8-7-14-5-2-1-3-6-14/h1-12H,13H2/b8-7+
InChIKeyPCLUAMIJRTXRHI-BQYQJAHWSA-N
MW366.40 g/mol
LogP3.34
Rot. Bonds6

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 7217955) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID7217955
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C19H14N2O4S/c22-16-11-15(13-26-19-20-9-4-10-21-19)24-12-17(16)25-18(23)8-7-14-5-2-1-3-6-14/h1-12H,13H2/b8-7+
InChIKeyPCLUAMIJRTXRHI-BQYQJAHWSA-N
XLogP3.34
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate (CID 7217955) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1coc(CSc2ncccn2)cc1=O.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is PCLUAMIJRTXRHI-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H14N2O4S/c22-16-11-15(13-26-19-20-9-4-10-21-19)24-12-17(16)25-18(23)8-7-14-5-2-1-3-6-14/h1-12H,13H2/b8-7+.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 366.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7217955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).