2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide

C17H19N3O4S — CID 1245876

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN=Cc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C17H19N3O4S/c1-11(2)14-6-4-12(3)8-15(14)24-10-16(21)19-18-9-13-5-7-17(25-13)20(22)23/h4-9,11H,10H2,1-3H3,(H,19,21)
InChIKeyNXOSGKUKUKEDCR-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.62
Rot. Bonds7

About 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide

2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 1245876) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID1245876
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN=Cc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C17H19N3O4S/c1-11(2)14-6-4-12(3)8-15(14)24-10-16(21)19-18-9-13-5-7-17(25-13)20(22)23/h4-9,11H,10H2,1-3H3,(H,19,21)
InChIKeyNXOSGKUKUKEDCR-UHFFFAOYSA-N
XLogP3.62
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.62
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-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5457850
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 8519000
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7728221
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3575093
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135604043
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 3529778
2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6868155
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5438506
2-naphthalen-1-yloxy-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5187762
2-(5-methyl-2-propan-2-ylphenoxy)-N-(propylideneamino)acetamide
CID 5187756
N-[(E)-3-methylbutylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19166730
N-[(E)-(4-bromophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898844

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 1245876) is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide is Cc1ccc(C(C)C)c(OCC(=O)NN=Cc2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is NXOSGKUKUKEDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11(2)14-6-4-12(3)8-15(14)24-10-16(21)19-18-9-13-5-7-17(25-13)20(22)23/h4-9,11H,10H2,1-3H3,(H,19,21).
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 361.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 1245876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).