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

C17H13NOS — CID 114971965

IUPACisoquinolin-4-yl-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2cncc3ccccc23)cc1
InChIInChI=1S/C17H13NOS/c1-20-14-8-6-12(7-9-14)17(19)16-11-18-10-13-4-2-3-5-15(13)16/h2-11H,1H3
InChIKeyHNCBIDSEHSOCBE-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.19
Rot. Bonds3

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

isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone (PubChem CID 114971965) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Nameisoquinolin-4-yl-(4-methylsulfanylphenyl)methanone
PubChem CID114971965
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Nameisoquinolin-4-yl-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2cncc3ccccc23)cc1
InChIInChI=1S/C17H13NOS/c1-20-14-8-6-12(7-9-14)17(19)16-11-18-10-13-4-2-3-5-15(13)16/h2-11H,1H3
InChIKeyHNCBIDSEHSOCBE-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

isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone
CID 103134158
(4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone
CID 114971892
(3,5-dibromophenyl)-isoquinolin-4-ylmethanone
CID 107976832
(4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone
CID 114329672
(4-bromo-3-chlorophenyl)-isoquinolin-4-ylmethanone
CID 114971956
isoquinolin-4-yl(pyrimidin-2-yl)methanone
CID 63939192
(4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone
CID 116609827
2,3-dihydro-1H-isoindol-5-yl(isoquinolin-4-yl)methanone
CID 116612971
(2-fluoro-4-methylphenyl)-isoquinolin-4-ylmethanone
CID 114971945
isoquinolin-4-yl(pyridin-2-yl)methanone
CID 63940731
(4-methylsulfanylphenyl)-quinolin-3-ylmethanone
CID 114963133
(4-chloro-2-fluorophenyl)-isoquinolin-4-ylmethanone
CID 63939195

Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone?
The IUPAC name of isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone (CID 114971965) is isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)c2cncc3ccccc23)cc1.
What is the InChIKey of isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone?
The InChIKey is HNCBIDSEHSOCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS/c1-20-14-8-6-12(7-9-14)17(19)16-11-18-10-13-4-2-3-5-15(13)16/h2-11H,1H3.
What are the key properties of isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone?
isoquinolin-4-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-4-yl-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 114971965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).