2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid

C12H17N3O4S — CID 84748705

IUPAC2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
SMILESCCN1CCN(C(C(=O)O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C12H17N3O4S/c1-2-13-5-7-14(8-6-13)11(12(16)17)9-3-4-10(20-9)15(18)19/h3-4,11H,2,5-8H2,1H3,(H,16,17)
InChIKeyBCTLOEPYODZIMS-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.42
Rot. Bonds5

About 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid

2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid (PubChem CID 84748705) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
PubChem CID84748705
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
SMILESCCN1CCN(C(C(=O)O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C12H17N3O4S/c1-2-13-5-7-14(8-6-13)11(12(16)17)9-3-4-10(20-9)15(18)19/h3-4,11H,2,5-8H2,1H3,(H,16,17)
InChIKeyBCTLOEPYODZIMS-UHFFFAOYSA-N
XLogP1.42
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
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

2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
CID 84748689
2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
CID 84751162
2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide
CID 84749217
2-(4-ethylpiperazin-1-yl)-2-(2-fluorophenyl)acetic acid
CID 84746417
2-(4-ethylpiperazin-1-yl)-2-phenylacetamide
CID 86915510
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine
CID 171284439
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171284440
2-(1-chloroethyl)-5-nitrothiophene
CID 12583139
2-(4-ethylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 83979031
2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetic acid
CID 83979248
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid (CID 84748705) is 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid is CCN1CCN(C(C(=O)O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid?
The InChIKey is BCTLOEPYODZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-13-5-7-14(8-6-13)11(12(16)17)9-3-4-10(20-9)15(18)19/h3-4,11H,2,5-8H2,1H3,(H,16,17).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid?
2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid is sourced from PubChem (CID 84748705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).