[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate

C19H19N3O6S2 — CID 18574073

IUPAC[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C19H19N3O6S2/c1-21(2)30(25,26)15-6-4-13(5-7-15)18(24)28-17-11-27-14(10-16(17)23)12-29-19-20-8-9-22(19)3/h4-11H,12H2,1-3H3
InChIKeyFJXGKAIQMKYRTI-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.14
Rot. Bonds7

About [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate

[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 18574073) has the molecular formula C19H19N3O6S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
PubChem CID18574073
Molecular FormulaC19H19N3O6S2
Molecular Weight449.51 g/mol
Exact Mass449.07
IUPAC Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C19H19N3O6S2/c1-21(2)30(25,26)15-6-4-13(5-7-15)18(24)28-17-11-27-14(10-16(17)23)12-29-19-20-8-9-22(19)3/h4-11H,12H2,1-3H3
InChIKeyFJXGKAIQMKYRTI-UHFFFAOYSA-N
XLogP2.14
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate (CID 18574073) is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1.
What is the InChIKey of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is FJXGKAIQMKYRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S2/c1-21(2)30(25,26)15-6-4-13(5-7-15)18(24)28-17-11-27-14(10-16(17)23)12-29-19-20-8-9-22(19)3/h4-11H,12H2,1-3H3.
What are the key properties of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 449.51 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 18574073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).