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

C21H23N3O6S2 — CID 18574074

IUPAC[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C21H23N3O6S2/c1-4-24(5-2)32(27,28)17-8-6-15(7-9-17)20(26)30-19-13-29-16(12-18(19)25)14-31-21-22-10-11-23(21)3/h6-13H,4-5,14H2,1-3H3
InChIKeyWJDOACLQHKPXEF-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.92
Rot. Bonds9

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

[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate (PubChem CID 18574074) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
PubChem CID18574074
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C21H23N3O6S2/c1-4-24(5-2)32(27,28)17-8-6-15(7-9-17)20(26)30-19-13-29-16(12-18(19)25)14-31-21-22-10-11-23(21)3/h6-13H,4-5,14H2,1-3H3
InChIKeyWJDOACLQHKPXEF-UHFFFAOYSA-N
XLogP2.92
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.92
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-(diethylsulfamoyl)benzoate?
The IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate (CID 18574074) is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate is CCN(CC)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-(diethylsulfamoyl)benzoate?
The InChIKey is WJDOACLQHKPXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-4-24(5-2)32(27,28)17-8-6-15(7-9-17)20(26)30-19-13-29-16(12-18(19)25)14-31-21-22-10-11-23(21)3/h6-13H,4-5,14H2,1-3H3.
What are the key properties of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 477.56 g/mol, XLogP of 2.92, 9 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-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 18574074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).