isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone

C17H13NOS — CID 114970947

IUPACisoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)c1cccc2cnccc12
InChIInChI=1S/C17H13NOS/c1-20-16-8-3-2-6-15(16)17(19)14-7-4-5-12-11-18-10-9-13(12)14/h2-11H,1H3
InChIKeyUAOASEDSGDBAGA-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.19
Rot. Bonds3

About isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone

isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone (PubChem CID 114970947) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Nameisoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
PubChem CID114970947
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Nameisoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)c1cccc2cnccc12
InChIInChI=1S/C17H13NOS/c1-20-16-8-3-2-6-15(16)17(19)14-7-4-5-12-11-18-10-9-13(12)14/h2-11H,1H3
InChIKeyUAOASEDSGDBAGA-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

(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
(2-fluoro-5-methylphenyl)-isoquinolin-5-ylmethanone
CID 114970988
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
isoquinolin-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 114970995
1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
CID 114970914
(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
CID 23436756
[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride
CID 129114071
(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone
CID 114970959
isoquinolin-5-yl-(2-methyl-1,3-thiazol-5-yl)methanone
CID 114031561

Frequently Asked Questions

What is the IUPAC name of isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone?
The IUPAC name of isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone (CID 114970947) is isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)c1cccc2cnccc12.
What is the InChIKey of isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone?
The InChIKey is UAOASEDSGDBAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS/c1-20-16-8-3-2-6-15(16)17(19)14-7-4-5-12-11-18-10-9-13(12)14/h2-11H,1H3.
What are the key properties of isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone?
isoquinolin-5-yl-(2-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-5-yl-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 114970947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).