2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

C15H15N3O4S — CID 6868155

IUPAC2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1C
InChIInChI=1S/C15H15N3O4S/c1-10-3-4-12(7-11(10)2)22-9-14(19)17-16-8-13-5-6-15(23-13)18(20)21/h3-8H,9H2,1-2H3,(H,17,19)/b16-8+
InChIKeyZTXLREOSHQRMNS-LZYBPNLTSA-N
MW333.37 g/mol
LogP2.80
Rot. Bonds6

About 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 6868155) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID6868155
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1C
InChIInChI=1S/C15H15N3O4S/c1-10-3-4-12(7-11(10)2)22-9-14(19)17-16-8-13-5-6-15(23-13)18(20)21/h3-8H,9H2,1-2H3,(H,17,19)/b16-8+
InChIKeyZTXLREOSHQRMNS-LZYBPNLTSA-N
XLogP2.80
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.80
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

2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 16760968
2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 3369130
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5438506
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1245876
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5457850
2-(3,4-dimethylphenoxy)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6023409
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231
2-naphthalen-1-yloxy-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5187762
2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 3974279
2-(3,4-dimethylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 71950738
2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5390870
2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6868049

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 6868155) is 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is Cc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is ZTXLREOSHQRMNS-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-10-3-4-12(7-11(10)2)22-9-14(19)17-16-8-13-5-6-15(23-13)18(20)21/h3-8H,9H2,1-2H3,(H,17,19)/b16-8+.
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 333.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6868155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).