2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one

C20H18F3NO3S — CID 134311454

IUPAC2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cc(CS(C)=O)ccc2OCC(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C20H18F3NO3S/c1-24-10-17(14-5-3-4-6-15(14)19(24)25)16-9-13(11-28(2)26)7-8-18(16)27-12-20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyGYFCYBBDMUOCQX-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.03
Rot. Bonds5

About 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one

2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one (PubChem CID 134311454) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one
PubChem CID134311454
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cc(CS(C)=O)ccc2OCC(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C20H18F3NO3S/c1-24-10-17(14-5-3-4-6-15(14)19(24)25)16-9-13(11-28(2)26)7-8-18(16)27-12-20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyGYFCYBBDMUOCQX-UHFFFAOYSA-N
XLogP4.03
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one?
The IUPAC name of 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one (CID 134311454) is 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one is Cn1cc(-c2cc(CS(C)=O)ccc2OCC(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one?
The InChIKey is GYFCYBBDMUOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c1-24-10-17(14-5-3-4-6-15(14)19(24)25)16-9-13(11-28(2)26)7-8-18(16)27-12-20(21,22)23/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one?
2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one has a molecular weight of 409.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one is sourced from PubChem (CID 134311454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).