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

C21H21N3O6S2 — CID 18572378

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C21H21N3O6S2/c1-3-24(4-2)32(27,28)17-8-6-15(7-9-17)20(26)30-19-13-29-16(12-18(19)25)14-31-21-22-10-5-11-23-21/h5-13H,3-4,14H2,1-2H3
InChIKeyRPQJKEAUBOUYRC-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.97
Rot. Bonds9

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate (PubChem CID 18572378) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate
PubChem CID18572378
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C21H21N3O6S2/c1-3-24(4-2)32(27,28)17-8-6-15(7-9-17)20(26)30-19-13-29-16(12-18(19)25)14-31-21-22-10-5-11-23-21/h5-13H,3-4,14H2,1-2H3
InChIKeyRPQJKEAUBOUYRC-UHFFFAOYSA-N
XLogP2.97
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate (CID 18572378) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is RPQJKEAUBOUYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-3-24(4-2)32(27,28)17-8-6-15(7-9-17)20(26)30-19-13-29-16(12-18(19)25)14-31-21-22-10-5-11-23-21/h5-13H,3-4,14H2,1-2H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 475.55 g/mol, XLogP of 2.97, 9 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-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 18572378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).