[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate

C18H14N2O4S — CID 7217853

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)n1
InChIInChI=1S/C18H14N2O4S/c1-12-7-8-19-18(20-12)25-11-14-9-15(21)16(10-23-14)24-17(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyICIIACBRZKBEKZ-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.25
Rot. Bonds5

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate (PubChem CID 7217853) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
PubChem CID7217853
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)n1
InChIInChI=1S/C18H14N2O4S/c1-12-7-8-19-18(20-12)25-11-14-9-15(21)16(10-23-14)24-17(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyICIIACBRZKBEKZ-UHFFFAOYSA-N
XLogP3.25
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate with MolForge

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Related Compounds

4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate
CID 7217941
4-(4-Methyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 963556
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
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate
CID 7217938
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
CID 7217940
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 12005825
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(N,N-diethylsulfamoyl)benzoate
CID 12005826
6-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl 4-(dimethylsulfamoyl)benzoate
CID 12006176
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl thiophene-2-carboxylate
CID 7218014
Methyl 2-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 901165

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate (CID 7217853) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate?
The InChIKey is ICIIACBRZKBEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-12-7-8-19-18(20-12)25-11-14-9-15(21)16(10-23-14)24-17(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate has a molecular weight of 354.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate is sourced from PubChem (CID 7217853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).