5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one

C21H23NO4S — CID 147410233

IUPAC5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
SMILESCCS(=O)(=O)Cc1cc(-c2cc(C)c(=O)n(C)c2)c2oc(C3CC3)cc2c1
InChIInChI=1S/C21H23NO4S/c1-4-27(24,25)12-14-8-16-10-19(15-5-6-15)26-20(16)18(9-14)17-7-13(2)21(23)22(3)11-17/h7-11,15H,4-6,12H2,1-3H3
InChIKeyDQLRJVIQXRURDJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.92
Rot. Bonds5

About 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one

5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one (PubChem CID 147410233) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
PubChem CID147410233
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
SMILESCCS(=O)(=O)Cc1cc(-c2cc(C)c(=O)n(C)c2)c2oc(C3CC3)cc2c1
InChIInChI=1S/C21H23NO4S/c1-4-27(24,25)12-14-8-16-10-19(15-5-6-15)26-20(16)18(9-14)17-7-13(2)21(23)22(3)11-17/h7-11,15H,4-6,12H2,1-3H3
InChIKeyDQLRJVIQXRURDJ-UHFFFAOYSA-N
XLogP3.92
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one (CID 147410233) is 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one is CCS(=O)(=O)Cc1cc(-c2cc(C)c(=O)n(C)c2)c2oc(C3CC3)cc2c1.
What is the InChIKey of 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is DQLRJVIQXRURDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-4-27(24,25)12-14-8-16-10-19(15-5-6-15)26-20(16)18(9-14)17-7-13(2)21(23)22(3)11-17/h7-11,15H,4-6,12H2,1-3H3.
What are the key properties of 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 385.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 147410233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).