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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Related Compounds

N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-phenoxyphenyl]ethanesulfonamide
CID 137648962
US10023592, Example 449
CID 118021897
US10941160, Example 447
CID 134311521
US10023592, Example 492
CID 118021659
US10023592, Example 444
CID 118021711
US10023592, Example 446
CID 118021758
US10023592, Example 496
CID 118021760
US10023592, Example 439
CID 118021791
US10023592, Example 441
CID 118021921
US10023592, Example 445
CID 118022010
US10023592, Example 448
CID 118022078
US10023592, Example 495
CID 118022156

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).