1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate

C17H13NO5S — CID 55886139

IUPAC1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCc1csc2ccccc12
InChIInChI=1S/C17H13NO5S/c19-17(10-22-15-7-3-2-6-14(15)18(20)21)23-9-12-11-24-16-8-4-1-5-13(12)16/h1-8,11H,9-10H2
InChIKeyDYIDNWFUOOJEAS-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.93
Rot. Bonds6

About 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate

1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate (PubChem CID 55886139) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate
PubChem CID55886139
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCc1csc2ccccc12
InChIInChI=1S/C17H13NO5S/c19-17(10-22-15-7-3-2-6-14(15)18(20)21)23-9-12-11-24-16-8-4-1-5-13(12)16/h1-8,11H,9-10H2
InChIKeyDYIDNWFUOOJEAS-UHFFFAOYSA-N
XLogP3.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.93
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

(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7788899
2-(2,6-dichlorophenoxy)ethyl 2-(2-nitrophenoxy)acetate
CID 7789050
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
CID 7433944
triphenylstannyl 2-(2-nitrophenoxy)acetate
CID 16706573
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate
CID 40561219
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7889853
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-nitrophenoxy)acetate
CID 2626600
[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 55885221
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate (CID 55886139) is 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate is O=C(COc1ccccc1[N+](=O)[O-])OCc1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate?
The InChIKey is DYIDNWFUOOJEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c19-17(10-22-15-7-3-2-6-14(15)18(20)21)23-9-12-11-24-16-8-4-1-5-13(12)16/h1-8,11H,9-10H2.
What are the key properties of 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate?
1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate has a molecular weight of 343.36 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 55886139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).