ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate

C12H16N2O3S — CID 3467381

IUPACethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
SMILESCCOC(=O)C(C)C(C)=NNC(=O)c1cccs1
InChIInChI=1S/C12H16N2O3S/c1-4-17-12(16)8(2)9(3)13-14-11(15)10-6-5-7-18-10/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyJTUPQQFMWWSSMC-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate

ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate (PubChem CID 3467381) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
PubChem CID3467381
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
SMILESCCOC(=O)C(C)C(C)=NNC(=O)c1cccs1
InChIInChI=1S/C12H16N2O3S/c1-4-17-12(16)8(2)9(3)13-14-11(15)10-6-5-7-18-10/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyJTUPQQFMWWSSMC-UHFFFAOYSA-N
XLogP2.05
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-pentan-2-ylideneamino]thiophene-2-carboxamide
CID 6088045
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate
CID 40557193
N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide
CID 3108534
N-[(Z)-3,3-dimethylbutan-2-ylideneamino]thiophene-2-carboxamide
CID 5391936
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
CID 139836661
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 97003900
N-[(E)-(2-methyl-1-phenylpropylidene)amino]thiophene-2-carboxamide
CID 6154232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
The IUPAC name of ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate (CID 3467381) is ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
The canonical SMILES for ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate is CCOC(=O)C(C)C(C)=NNC(=O)c1cccs1.
What is the InChIKey of ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
The InChIKey is JTUPQQFMWWSSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-17-12(16)8(2)9(3)13-14-11(15)10-6-5-7-18-10/h5-8H,4H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate has a molecular weight of 268.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate is sourced from PubChem (CID 3467381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).