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

C18H13N3O6S — CID 7217946

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O6S/c1-11-3-4-12(7-14(11)21(24)25)17(23)27-16-9-26-13(8-15(16)22)10-28-18-19-5-2-6-20-18/h2-9H,10H2,1H3
InChIKeyADBWXKRHRFJRHX-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.16
Rot. Bonds6

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate (PubChem CID 7217946) has the molecular formula C18H13N3O6S and a molecular weight of 399.38 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate
PubChem CID7217946
Molecular FormulaC18H13N3O6S
Molecular Weight399.38 g/mol
Exact Mass399.05
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O6S/c1-11-3-4-12(7-14(11)21(24)25)17(23)27-16-9-26-13(8-15(16)22)10-28-18-19-5-2-6-20-18/h2-9H,10H2,1H3
InChIKeyADBWXKRHRFJRHX-UHFFFAOYSA-N
XLogP3.16
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate (CID 7217946) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1[N+](=O)[O-].
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is ADBWXKRHRFJRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6S/c1-11-3-4-12(7-14(11)21(24)25)17(23)27-16-9-26-13(8-15(16)22)10-28-18-19-5-2-6-20-18/h2-9H,10H2,1H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 399.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 7217946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).