N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide

C19H17ClN2O2S — CID 139761528

IUPACN-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide
SMILESCSc1c(NC(C)=O)ccc(Cl)c1COc1cccc2cnccc12
InChIInChI=1S/C19H17ClN2O2S/c1-12(23)22-17-7-6-16(20)15(19(17)25-2)11-24-18-5-3-4-13-10-21-9-8-14(13)18/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyBMGGLCGDGRNLJK-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.15
Rot. Bonds5

About N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide

N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide (PubChem CID 139761528) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide
PubChem CID139761528
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC NameN-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide
SMILESCSc1c(NC(C)=O)ccc(Cl)c1COc1cccc2cnccc12
InChIInChI=1S/C19H17ClN2O2S/c1-12(23)22-17-7-6-16(20)15(19(17)25-2)11-24-18-5-3-4-13-10-21-9-8-14(13)18/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyBMGGLCGDGRNLJK-UHFFFAOYSA-N
XLogP5.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide?
The IUPAC name of N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide (CID 139761528) is N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide?
The canonical SMILES for N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide is CSc1c(NC(C)=O)ccc(Cl)c1COc1cccc2cnccc12.
What is the InChIKey of N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide?
The InChIKey is BMGGLCGDGRNLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-12(23)22-17-7-6-16(20)15(19(17)25-2)11-24-18-5-3-4-13-10-21-9-8-14(13)18/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide?
N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide has a molecular weight of 372.88 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide is sourced from PubChem (CID 139761528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).