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

C21H14N2O4S — CID 7217953

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H14N2O4S/c24-18-11-17(13-28-21-22-8-3-9-23-21)26-12-19(18)27-20(25)16-7-6-14-4-1-2-5-15(14)10-16/h1-12H,13H2
InChIKeyPPDWYEQLJZBNQO-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.09
Rot. Bonds5

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate (PubChem CID 7217953) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate
PubChem CID7217953
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H14N2O4S/c24-18-11-17(13-28-21-22-8-3-9-23-21)26-12-19(18)27-20(25)16-7-6-14-4-1-2-5-15(14)10-16/h1-12H,13H2
InChIKeyPPDWYEQLJZBNQO-UHFFFAOYSA-N
XLogP4.09
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate
CID 7217875
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate
CID 7217862
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate
CID 7217995
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
CID 7218012
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16805953
[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] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 18572393
5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
CID 53245563
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate
CID 7267898
[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate
CID 18572977
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
CID 18574073
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
CID 18574074

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate (CID 7217953) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc2ccccc2c1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate?
The InChIKey is PPDWYEQLJZBNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S/c24-18-11-17(13-28-21-22-8-3-9-23-21)26-12-19(18)27-20(25)16-7-6-14-4-1-2-5-15(14)10-16/h1-12H,13H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] naphthalene-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 4.09, 5 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] naphthalene-2-carboxylate is sourced from PubChem (CID 7217953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).