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

C18H13ClN2O4S — CID 7217922

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)cc3)co2)n1
InChIInChI=1S/C18H13ClN2O4S/c1-11-6-7-20-18(21-11)26-10-14-8-15(22)16(9-24-14)25-17(23)12-2-4-13(19)5-3-12/h2-9H,10H2,1H3
InChIKeyOQGZHUFXDMTGPI-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.90
Rot. Bonds5

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

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate (PubChem CID 7217922) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate
PubChem CID7217922
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)cc3)co2)n1
InChIInChI=1S/C18H13ClN2O4S/c1-11-6-7-20-18(21-11)26-10-14-8-15(22)16(9-24-14)25-17(23)12-2-4-13(19)5-3-12/h2-9H,10H2,1H3
InChIKeyOQGZHUFXDMTGPI-UHFFFAOYSA-N
XLogP3.90
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.90
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 4-nitrobenzoate
CID 7217941
1-(4-Chlorophenyl)-2-((4-(4-methoxyphenyl)pyrimidin-2-yl)thio)ethanone
CID 5103515
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate
CID 7217938
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 12005825
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
4-Nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 7217942
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
[6-[(4-Methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
CID 46905034
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-nitrobenzoate
CID 7217935
4-Methyl-3-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 7217947

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate (CID 7217922) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)cc3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate?
The InChIKey is OQGZHUFXDMTGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-11-6-7-20-18(21-11)26-10-14-8-15(22)16(9-24-14)25-17(23)12-2-4-13(19)5-3-12/h2-9H,10H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate has a molecular weight of 388.83 g/mol, XLogP of 3.90, 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] 4-chlorobenzoate is sourced from PubChem (CID 7217922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).