1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one

C13H13NO3S — CID 114970914

IUPAC1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)c1cccc2cnccc12)S(C)(=O)=O
InChIInChI=1S/C13H13NO3S/c1-9(18(2,16)17)13(15)12-5-3-4-10-8-14-7-6-11(10)12/h3-9H,1-2H3
InChIKeyIMEGUXQTCTXOKT-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.85
Rot. Bonds3

About 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one

1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one (PubChem CID 114970914) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
PubChem CID114970914
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)c1cccc2cnccc12)S(C)(=O)=O
InChIInChI=1S/C13H13NO3S/c1-9(18(2,16)17)13(15)12-5-3-4-10-8-14-7-6-11(10)12/h3-9H,1-2H3
InChIKeyIMEGUXQTCTXOKT-UHFFFAOYSA-N
XLogP1.85
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one
CID 116552118
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
1-isoquinolin-5-yl-2-methoxybutan-1-one
CID 116707361
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947
isoquinolin-5-yl-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 105096486
1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
CID 116556574
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
3-(ethylamino)-1-isoquinolin-5-ylbutan-1-one
CID 116566876
2-amino-1-isoquinolin-5-yl-3-phenylpropan-1-one
CID 116552610
(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
CID 23436756

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one (CID 114970914) is 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one is CC(C(=O)c1cccc2cnccc12)S(C)(=O)=O.
What is the InChIKey of 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one?
The InChIKey is IMEGUXQTCTXOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9(18(2,16)17)13(15)12-5-3-4-10-8-14-7-6-11(10)12/h3-9H,1-2H3.
What are the key properties of 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one?
1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one has a molecular weight of 263.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 114970914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).