2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide

C15H14BrN3O4S — CID 1271116

IUPAC2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCCc1sc(C=NNC(=O)COc2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrN3O4S/c1-2-14-12(19(21)22)7-10(24-14)8-17-18-15(20)9-23-13-6-4-3-5-11(13)16/h3-8H,2,9H2,1H3,(H,18,20)
InChIKeyNXIOJPHSXHOOMA-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.51
Rot. Bonds7

About 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide

2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 1271116) has the molecular formula C15H14BrN3O4S and a molecular weight of 412.27 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID1271116
Molecular FormulaC15H14BrN3O4S
Molecular Weight412.27 g/mol
Exact Mass410.99
IUPAC Name2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCCc1sc(C=NNC(=O)COc2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrN3O4S/c1-2-14-12(19(21)22)7-10(24-14)8-17-18-15(20)9-23-13-6-4-3-5-11(13)16/h3-8H,2,9H2,1H3,(H,18,20)
InChIKeyNXIOJPHSXHOOMA-UHFFFAOYSA-N
XLogP3.51
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methylideneamino]-2-(2-bromophenoxy)acetamide
CID 1271118
2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1271122
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077
2-(2-ethylphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 19182341
2-(2-nitrophenoxy)-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9467219
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332490
2-(2-bromophenoxy)-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 6083444
2-(2-ethoxyphenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6044087
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 3961255
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9317033
2-(2-bromo-4-chlorophenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4925945

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide (CID 1271116) is 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide is CCc1sc(C=NNC(=O)COc2ccccc2Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is NXIOJPHSXHOOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O4S/c1-2-14-12(19(21)22)7-10(24-14)8-17-18-15(20)9-23-13-6-4-3-5-11(13)16/h3-8H,2,9H2,1H3,(H,18,20).
What are the key properties of 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 412.27 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-N-[(5-ethyl-4-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 1271116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).