[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate

C23H25N3O6S2 — CID 12005826

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1
InChIInChI=1S/C23H25N3O6S2/c1-5-26(6-2)34(29,30)19-9-7-17(8-10-19)22(28)32-21-13-31-18(12-20(21)27)14-33-23-24-15(3)11-16(4)25-23/h7-13H,5-6,14H2,1-4H3
InChIKeyMEBHXPYWIVEWIK-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.59
Rot. Bonds9

About [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate (PubChem CID 12005826) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
PubChem CID12005826
Molecular FormulaC23H25N3O6S2
Molecular Weight503.60 g/mol
Exact Mass503.12
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1
InChIInChI=1S/C23H25N3O6S2/c1-5-26(6-2)34(29,30)19-9-7-17(8-10-19)22(28)32-21-13-31-18(12-20(21)27)14-33-23-24-15(3)11-16(4)25-23/h7-13H,5-6,14H2,1-4H3
InChIKeyMEBHXPYWIVEWIK-UHFFFAOYSA-N
XLogP3.59
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate (CID 12005826) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is MEBHXPYWIVEWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-5-26(6-2)34(29,30)19-9-7-17(8-10-19)22(28)32-21-13-31-18(12-20(21)27)14-33-23-24-15(3)11-16(4)25-23/h7-13H,5-6,14H2,1-4H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 503.60 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 12005826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).