[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate

C18H14N2O5S — CID 7217875

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)c1
InChIInChI=1S/C18H14N2O5S/c1-23-13-5-2-4-12(8-13)17(22)25-16-10-24-14(9-15(16)21)11-26-18-19-6-3-7-20-18/h2-10H,11H2,1H3
InChIKeyCMHYVLOCCJSMBM-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.95
Rot. Bonds6

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate (PubChem CID 7217875) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate
PubChem CID7217875
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)c1
InChIInChI=1S/C18H14N2O5S/c1-23-13-5-2-4-12(8-13)17(22)25-16-10-24-14(9-15(16)21)11-26-18-19-6-3-7-20-18/h2-10H,11H2,1H3
InChIKeyCMHYVLOCCJSMBM-UHFFFAOYSA-N
XLogP2.95
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate
CID 7217938
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate
CID 7267879
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate
CID 7217981
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(2-methoxyphenoxy)acetate
CID 7217969
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16805953
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
CID 7217990
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
CID 18574073
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate
CID 71962743
[2-(2-oxopropoxy)phenyl] 3-methoxybenzoate
CID 51055617
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
CID 7267887

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate (CID 7217875) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)c1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate?
The InChIKey is CMHYVLOCCJSMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-23-13-5-2-4-12(8-13)17(22)25-16-10-24-14(9-15(16)21)11-26-18-19-6-3-7-20-18/h2-10H,11H2,1H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate has a molecular weight of 370.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate is sourced from PubChem (CID 7217875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).