4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one

C19H23NO3S — CID 134311365

IUPAC4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCCOc1ccc(S(C)=O)cc1-c1cn(C)c(=O)c2c1CCCC2
InChIInChI=1S/C19H23NO3S/c1-4-23-18-10-9-13(24(3)22)11-16(18)17-12-20(2)19(21)15-8-6-5-7-14(15)17/h9-12H,4-8H2,1-3H3
InChIKeyQURITHYDIFZPLS-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.07
Rot. Bonds4

About 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one

4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one (PubChem CID 134311365) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
PubChem CID134311365
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCCOc1ccc(S(C)=O)cc1-c1cn(C)c(=O)c2c1CCCC2
InChIInChI=1S/C19H23NO3S/c1-4-23-18-10-9-13(24(3)22)11-16(18)17-12-20(2)19(21)15-8-6-5-7-14(15)17/h9-12H,4-8H2,1-3H3
InChIKeyQURITHYDIFZPLS-UHFFFAOYSA-N
XLogP3.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
The IUPAC name of 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one (CID 134311365) is 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
The canonical SMILES for 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one is CCOc1ccc(S(C)=O)cc1-c1cn(C)c(=O)c2c1CCCC2.
What is the InChIKey of 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
The InChIKey is QURITHYDIFZPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-4-23-18-10-9-13(24(3)22)11-16(18)17-12-20(2)19(21)15-8-6-5-7-14(15)17/h9-12H,4-8H2,1-3H3.
What are the key properties of 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one has a molecular weight of 345.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 134311365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).