2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one

C20H21NO4S — CID 118021700

IUPAC2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one
SMILESCCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H21NO4S/c1-4-11-25-19-10-9-14(26(3,23)24)12-17(19)18-13-21(2)20(22)16-8-6-5-7-15(16)18/h5-10,12-13H,4,11H2,1-3H3
InChIKeyNHZGVIKTCUYUSB-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.40
Rot. Bonds5

About 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one

2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one (PubChem CID 118021700) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one
PubChem CID118021700
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one
SMILESCCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H21NO4S/c1-4-11-25-19-10-9-14(26(3,23)24)12-17(19)18-13-21(2)20(22)16-8-6-5-7-15(16)18/h5-10,12-13H,4,11H2,1-3H3
InChIKeyNHZGVIKTCUYUSB-UHFFFAOYSA-N
XLogP3.40
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one?
The IUPAC name of 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one (CID 118021700) is 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one is CCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one?
The InChIKey is NHZGVIKTCUYUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-4-11-25-19-10-9-14(26(3,23)24)12-17(19)18-13-21(2)20(22)16-8-6-5-7-15(16)18/h5-10,12-13H,4,11H2,1-3H3.
What are the key properties of 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one?
2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one has a molecular weight of 371.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 118021700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).