4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one

C23H25NO2S — CID 134311224

IUPAC4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one
SMILESCSc1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H25NO2S/c1-24-15-21(18-10-6-7-11-19(18)23(24)25)20-14-17(27-2)12-13-22(20)26-16-8-4-3-5-9-16/h6-7,10-16H,3-5,8-9H2,1-2H3
InChIKeyZOBADOAQNNBXJS-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.64
Rot. Bonds4

About 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one

4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one (PubChem CID 134311224) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one
PubChem CID134311224
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one
SMILESCSc1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H25NO2S/c1-24-15-21(18-10-6-7-11-19(18)23(24)25)20-14-17(27-2)12-13-22(20)26-16-8-4-3-5-9-16/h6-7,10-16H,3-5,8-9H2,1-2H3
InChIKeyZOBADOAQNNBXJS-UHFFFAOYSA-N
XLogP5.64
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one (CID 134311224) is 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one is CSc1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one?
The InChIKey is ZOBADOAQNNBXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-24-15-21(18-10-6-7-11-19(18)23(24)25)20-14-17(27-2)12-13-22(20)26-16-8-4-3-5-9-16/h6-7,10-16H,3-5,8-9H2,1-2H3.
What are the key properties of 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one?
4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one has a molecular weight of 379.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 134311224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).