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

C17H11ClN2O4S — CID 7217921

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2
InChIKeyWPIFMQRIMCZIGY-UHFFFAOYSA-N
MW374.81 g/mol
LogP3.59
Rot. Bonds5

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate (PubChem CID 7217921) has the molecular formula C17H11ClN2O4S and a molecular weight of 374.81 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate
PubChem CID7217921
Molecular FormulaC17H11ClN2O4S
Molecular Weight374.81 g/mol
Exact Mass374.01
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2
InChIKeyWPIFMQRIMCZIGY-UHFFFAOYSA-N
XLogP3.59
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl cinnamate
CID 7217955
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
CID 7217990
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
4-Cyanobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 46905018
4-Cyanobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
CID 46905029
Methyl 4-[(pyrimidin-2-ylthio)methyl]benzoate
CID 715507
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 2-chloro-5-nitrobenzoate
CID 12005898
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
CID 12005992
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(N,N-dimethylsulfamoyl)benzoate
CID 16194671
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 5-chloro-2-nitrobenzoate
CID 18572335
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-chloro-3-nitrobenzoate
CID 18572338

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate (CID 7217921) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate?
The InChIKey is WPIFMQRIMCZIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate has a molecular weight of 374.81 g/mol, XLogP of 3.59, 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] 4-chlorobenzoate is sourced from PubChem (CID 7217921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).