4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one

C21H21NO4S — CID 118021508

IUPAC4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one
SMILESCCC1Cc2cc(S(C)(=O)=O)cc(-c3cn(C)c(=O)c4ccccc34)c2O1
InChIInChI=1S/C21H21NO4S/c1-4-14-9-13-10-15(27(3,24)25)11-18(20(13)26-14)19-12-22(2)21(23)17-8-6-5-7-16(17)19/h5-8,10-12,14H,4,9H2,1-3H3
InChIKeyAPBFHIMAMCLYHY-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.32
Rot. Bonds3

About 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one

4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one (PubChem CID 118021508) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one
PubChem CID118021508
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one
SMILESCCC1Cc2cc(S(C)(=O)=O)cc(-c3cn(C)c(=O)c4ccccc34)c2O1
InChIInChI=1S/C21H21NO4S/c1-4-14-9-13-10-15(27(3,24)25)11-18(20(13)26-14)19-12-22(2)21(23)17-8-6-5-7-16(17)19/h5-8,10-12,14H,4,9H2,1-3H3
InChIKeyAPBFHIMAMCLYHY-UHFFFAOYSA-N
XLogP3.32
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one (CID 118021508) is 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one is CCC1Cc2cc(S(C)(=O)=O)cc(-c3cn(C)c(=O)c4ccccc34)c2O1.
What is the InChIKey of 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one?
The InChIKey is APBFHIMAMCLYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-4-14-9-13-10-15(27(3,24)25)11-18(20(13)26-14)19-12-22(2)21(23)17-8-6-5-7-16(17)19/h5-8,10-12,14H,4,9H2,1-3H3.
What are the key properties of 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one?
4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one has a molecular weight of 383.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).