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

C20H26N2O2S — CID 134311160

IUPAC5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
SMILESCCCC1Cc2cc(NSCC)cc(-c3cc(C)c(=O)n(C)c3)c2O1
InChIInChI=1S/C20H26N2O2S/c1-5-7-17-10-14-9-16(21-25-6-2)11-18(19(14)24-17)15-8-13(3)20(23)22(4)12-15/h8-9,11-12,17,21H,5-7,10H2,1-4H3
InChIKeyBXWLJSJBTUHOAS-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.54
Rot. Bonds6

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

5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one (PubChem CID 134311160) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
PubChem CID134311160
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
SMILESCCCC1Cc2cc(NSCC)cc(-c3cc(C)c(=O)n(C)c3)c2O1
InChIInChI=1S/C20H26N2O2S/c1-5-7-17-10-14-9-16(21-25-6-2)11-18(19(14)24-17)15-8-13(3)20(23)22(4)12-15/h8-9,11-12,17,21H,5-7,10H2,1-4H3
InChIKeyBXWLJSJBTUHOAS-UHFFFAOYSA-N
XLogP4.54
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.54
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-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one (CID 134311160) is 5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one is CCCC1Cc2cc(NSCC)cc(-c3cc(C)c(=O)n(C)c3)c2O1.
What is the InChIKey of 5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is BXWLJSJBTUHOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-5-7-17-10-14-9-16(21-25-6-2)11-18(19(14)24-17)15-8-13(3)20(23)22(4)12-15/h8-9,11-12,17,21H,5-7,10H2,1-4H3.
What are the key properties of 5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 358.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 134311160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).