5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one

C18H22N2O2S — CID 144832889

IUPAC5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
SMILESCCC1Cc2cc(NSC)cc(-c3cc(C)c(=O)n(C)c3)c2O1
InChIInChI=1S/C18H22N2O2S/c1-5-15-8-12-7-14(19-23-4)9-16(17(12)22-15)13-6-11(2)18(21)20(3)10-13/h6-7,9-10,15,19H,5,8H2,1-4H3
InChIKeyPAARKLUYZHAHMM-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.76
Rot. Bonds4

About 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one

5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one (PubChem CID 144832889) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
PubChem CID144832889
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
SMILESCCC1Cc2cc(NSC)cc(-c3cc(C)c(=O)n(C)c3)c2O1
InChIInChI=1S/C18H22N2O2S/c1-5-15-8-12-7-14(19-23-4)9-16(17(12)22-15)13-6-11(2)18(21)20(3)10-13/h6-7,9-10,15,19H,5,8H2,1-4H3
InChIKeyPAARKLUYZHAHMM-UHFFFAOYSA-N
XLogP3.76
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one (CID 144832889) is 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one is CCC1Cc2cc(NSC)cc(-c3cc(C)c(=O)n(C)c3)c2O1.
What is the InChIKey of 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is PAARKLUYZHAHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-5-15-8-12-7-14(19-23-4)9-16(17(12)22-15)13-6-11(2)18(21)20(3)10-13/h6-7,9-10,15,19H,5,8H2,1-4H3.
What are the key properties of 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 330.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 144832889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).