3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one

C13H13NO3S — CID 164884874

IUPAC3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one
SMILESCOc1cccc2[nH]c(SC)c(C(C)=O)c(=O)c12
InChIInChI=1S/C13H13NO3S/c1-7(15)10-12(16)11-8(14-13(10)18-3)5-4-6-9(11)17-2/h4-6H,1-3H3,(H,14,16)
InChIKeyXLSBJQMYMJVJHT-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.46
Rot. Bonds3

About 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one

3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one (PubChem CID 164884874) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one
PubChem CID164884874
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one
SMILESCOc1cccc2[nH]c(SC)c(C(C)=O)c(=O)c12
InChIInChI=1S/C13H13NO3S/c1-7(15)10-12(16)11-8(14-13(10)18-3)5-4-6-9(11)17-2/h4-6H,1-3H3,(H,14,16)
InChIKeyXLSBJQMYMJVJHT-UHFFFAOYSA-N
XLogP2.46
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid
CID 91555555
5-methoxy-2,3-dimethyl-1H-quinolin-4-one
CID 119083522
bis(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 143294111
4-hydroxy-5-methoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 68862785
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
N-acetyl-3-formyl-5-methoxy-4-oxo-1H-quinoline-2-carboxamide
CID 20977871
4-hydroxy-5-methoxy-1H-quinolin-2-one
CID 54718133
(E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 82279144
1-(4-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82279193
[(1S)-1-(3-acetyl-5-methoxy-4-oxochromen-2-yl)ethyl] acetate
CID 162778684
5-methoxy-3-(2-oxopropyl)-1H-quinazoline-2,4-dione
CID 117262084
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one (CID 164884874) is 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one is COc1cccc2[nH]c(SC)c(C(C)=O)c(=O)c12.
What is the InChIKey of 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one?
The InChIKey is XLSBJQMYMJVJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-7(15)10-12(16)11-8(14-13(10)18-3)5-4-6-9(11)17-2/h4-6H,1-3H3,(H,14,16).
What are the key properties of 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one?
3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one has a molecular weight of 263.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one is sourced from PubChem (CID 164884874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).