isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone

C17H13NOS — CID 103134158

IUPACisoquinolin-8-yl-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2cccc3ccncc23)cc1
InChIInChI=1S/C17H13NOS/c1-20-14-7-5-13(6-8-14)17(19)15-4-2-3-12-9-10-18-11-16(12)15/h2-11H,1H3
InChIKeyWSOQSCVHLCZICX-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.19
Rot. Bonds3

About isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone

isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone (PubChem CID 103134158) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Nameisoquinolin-8-yl-(4-methylsulfanylphenyl)methanone
PubChem CID103134158
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Nameisoquinolin-8-yl-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2cccc3ccncc23)cc1
InChIInChI=1S/C17H13NOS/c1-20-14-7-5-13(6-8-14)17(19)15-4-2-3-12-9-10-18-11-16(12)15/h2-11H,1H3
InChIKeyWSOQSCVHLCZICX-UHFFFAOYSA-N
XLogP4.19
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)phenyl]-isoquinolin-8-ylmethanone
CID 103132930
isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone
CID 114971965
isoquinolin-8-yl(pyrimidin-4-yl)methanone
CID 103143293
(3-ethyl-4-pyridinyl)-isoquinolin-8-ylmethanone
CID 103143365
2,3-dihydro-1H-inden-5-yl(isoquinolin-8-yl)methanone
CID 103134049
isoquinoline-8-carboxylate
CID 86306452
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
(2-fluoro-6-methoxyphenyl)-isoquinolin-8-ylmethanone
CID 103134021
isoquinolin-8-yl(thiophen-2-yl)methanone
CID 103133963
2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
CID 103143300
(2,3-difluorophenyl)-(4-methylsulfanylphenyl)methanone
CID 114973538
2,2-difluoro-1-isoquinolin-8-ylethanone
CID 103143371

Frequently Asked Questions

What is the IUPAC name of isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone?
The IUPAC name of isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone (CID 103134158) is isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)c2cccc3ccncc23)cc1.
What is the InChIKey of isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone?
The InChIKey is WSOQSCVHLCZICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS/c1-20-14-7-5-13(6-8-14)17(19)15-4-2-3-12-9-10-18-11-16(12)15/h2-11H,1H3.
What are the key properties of isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone?
isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone has a molecular weight of 279.36 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 103134158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).