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

C18H13FN2O4S — CID 7217913

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(F)cc3)co2)n1
InChIInChI=1S/C18H13FN2O4S/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
InChIKeyJEWTWBDJGAJPAB-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.39
Rot. Bonds5

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

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate (PubChem CID 7217913) has the molecular formula C18H13FN2O4S and a molecular weight of 372.38 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
PubChem CID7217913
Molecular FormulaC18H13FN2O4S
Molecular Weight372.38 g/mol
Exact Mass372.06
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(F)cc3)co2)n1
InChIInChI=1S/C18H13FN2O4S/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
InChIKeyJEWTWBDJGAJPAB-UHFFFAOYSA-N
XLogP3.39
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate (CID 7217913) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(F)cc3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate?
The InChIKey is JEWTWBDJGAJPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S/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-fluorobenzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate has a molecular weight of 372.38 g/mol, XLogP of 3.39, 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-fluorobenzoate is sourced from PubChem (CID 7217913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).