N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide

C16H15N3O4S — CID 46502150

IUPACN-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
SMILESC=CCc1ccccc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C16H15N3O4S/c1-2-5-12-6-3-4-7-15(12)23-10-16(20)18-17-9-14-8-13(11-24-14)19(21)22/h2-4,6-9,11H,1,5,10H2,(H,18,20)/b17-9+
InChIKeyVTKDLVWJMRJSBO-RQZCQDPDSA-N
MW345.38 g/mol
LogP2.91
Rot. Bonds8

About N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide

N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide (PubChem CID 46502150) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
PubChem CID46502150
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
SMILESC=CCc1ccccc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C16H15N3O4S/c1-2-5-12-6-3-4-7-15(12)23-10-16(20)18-17-9-14-8-13(11-24-14)19(21)22/h2-4,6-9,11H,1,5,10H2,(H,18,20)/b17-9+
InChIKeyVTKDLVWJMRJSBO-RQZCQDPDSA-N
XLogP2.91
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 1237923
2-(4-ethylphenoxy)-N-[(Z)-(4-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6267681
N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 135562646
N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide
CID 46502154
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 3628183
N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 137072052
2-(2-prop-2-enylphenoxy)-N-(pyridin-3-ylmethylideneamino)acetamide
CID 935509
2-(2-prop-2-enylphenoxy)-N-[(2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 5188168
N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 136782137
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 136829892
N-(4-chloro-3-nitrophenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 19237257
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 6111873

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide?
The IUPAC name of N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide (CID 46502150) is N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide is C=CCc1ccccc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])cs1.
What is the InChIKey of N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide?
The InChIKey is VTKDLVWJMRJSBO-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-5-12-6-3-4-7-15(12)23-10-16(20)18-17-9-14-8-13(11-24-14)19(21)22/h2-4,6-9,11H,1,5,10H2,(H,18,20)/b17-9+.
What are the key properties of N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide?
N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide has a molecular weight of 345.38 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide is sourced from PubChem (CID 46502150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).