1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone

C18H14N4O4S — CID 154841375

IUPAC1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1Cc1nc(-c2ccc([N+](=O)[O-])s2)no1
InChIInChI=1S/C18H14N4O4S/c1-11(23)21-9-8-12-4-2-3-5-13(12)14(21)10-16-19-18(20-26-16)15-6-7-17(27-15)22(24)25/h2-9,14H,10H2,1H3
InChIKeyUYWVLMRHIZBTNN-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.82
Rot. Bonds4

About 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone

1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone (PubChem CID 154841375) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
PubChem CID154841375
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1Cc1nc(-c2ccc([N+](=O)[O-])s2)no1
InChIInChI=1S/C18H14N4O4S/c1-11(23)21-9-8-12-4-2-3-5-13(12)14(21)10-16-19-18(20-26-16)15-6-7-17(27-15)22(24)25/h2-9,14H,10H2,1H3
InChIKeyUYWVLMRHIZBTNN-UHFFFAOYSA-N
XLogP3.82
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
CID 120957372
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370303
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1-adamantyl)acetamide
CID 26687467
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18139413
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9082793
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-2-hydroxybenzohydrazide
CID 18109177
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-acetylpiperidin-4-yl)acetamide
CID 45352268
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 9091672

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone (CID 154841375) is 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone is CC(=O)N1C=Cc2ccccc2C1Cc1nc(-c2ccc([N+](=O)[O-])s2)no1.
What is the InChIKey of 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone?
The InChIKey is UYWVLMRHIZBTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-11(23)21-9-8-12-4-2-3-5-13(12)14(21)10-16-19-18(20-26-16)15-6-7-17(27-15)22(24)25/h2-9,14H,10H2,1H3.
What are the key properties of 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone?
1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone has a molecular weight of 382.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 154841375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).