ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate

C15H15NO3S — CID 16766229

IUPACethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nccc2ccccc12
InChIInChI=1S/C15H15NO3S/c1-2-19-14(18)9-12(17)10-20-15-13-6-4-3-5-11(13)7-8-16-15/h3-8H,2,9-10H2,1H3
InChIKeyILJFBGOLKIRTFB-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.85
Rot. Bonds6

About ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate

ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate (PubChem CID 16766229) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
PubChem CID16766229
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Nameethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nccc2ccccc12
InChIInChI=1S/C15H15NO3S/c1-2-19-14(18)9-12(17)10-20-15-13-6-4-3-5-11(13)7-8-16-15/h3-8H,2,9-10H2,1H3
InChIKeyILJFBGOLKIRTFB-UHFFFAOYSA-N
XLogP2.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 4279123
N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide
CID 27209739
1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid
CID 43618238
ethyl 4-isoquinolin-1-yl-4-oxobutanoate
CID 66324026
ethyl 4-isoquinolin-1-ylbut-3-enoate
CID 170796327
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
CID 60626192
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 27235556
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
CID 7160554
2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 71968549
ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate
CID 70696436
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568
ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 60743529

Frequently Asked Questions

What is the IUPAC name of ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate (CID 16766229) is ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nccc2ccccc12.
What is the InChIKey of ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate?
The InChIKey is ILJFBGOLKIRTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-2-19-14(18)9-12(17)10-20-15-13-6-4-3-5-11(13)7-8-16-15/h3-8H,2,9-10H2,1H3.
What are the key properties of ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate?
ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate has a molecular weight of 289.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 16766229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).