1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone

C13H11NO5S — CID 115964241

IUPAC1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
SMILESCOc1ccccc1Oc1sc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5S/c1-8(15)12-7-9(14(16)17)13(20-12)19-11-6-4-3-5-10(11)18-2/h3-7H,1-2H3
InChIKeyUZARQNYKHDLBQG-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.66
Rot. Bonds5

About 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone

1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964241) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
PubChem CID115964241
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
SMILESCOc1ccccc1Oc1sc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5S/c1-8(15)12-7-9(14(16)17)13(20-12)19-11-6-4-3-5-10(11)18-2/h3-7H,1-2H3
InChIKeyUZARQNYKHDLBQG-UHFFFAOYSA-N
XLogP3.66
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
1-[5-(4-iodophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 112623148
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
CID 112623154
1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
CID 115964230
1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
CID 115964215
4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
CID 115964240
1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 107099850
1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964314
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone
CID 115964299

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone (CID 115964241) is 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone is COc1ccccc1Oc1sc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone?
The InChIKey is UZARQNYKHDLBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-8(15)12-7-9(14(16)17)13(20-12)19-11-6-4-3-5-10(11)18-2/h3-7H,1-2H3.
What are the key properties of 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone?
1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone has a molecular weight of 293.30 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).