ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate

C12H16N2O3S — CID 98073266

IUPACethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
SMILESCCOC(=O)[C@H](C)/C(C)=N/NC(=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)/b13-9+/t8-/m1/s1
InChIKeyJTUPQQFMWWSSMC-AHWGFSDVSA-N
MW268.34 g/mol
LogP2.05
Rot. Bonds5

About ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate

ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate (PubChem CID 98073266) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
PubChem CID98073266
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
SMILESCCOC(=O)[C@H](C)/C(C)=N/NC(=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)/b13-9+/t8-/m1/s1
InChIKeyJTUPQQFMWWSSMC-AHWGFSDVSA-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'}

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Related Compounds

N'-cycloheptylidene-3-methylthiophene-2-carbohydrazide
CID 24818601
N'-[1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)ethylidene]-2-thiophenecarbohydrazide
CID 135543354
Ethyl 3-[(thien-2-ylcarbonyl)hydrazono]butanoate
CID 5370293
N'-cycloheptylidenethiophene-2-carbohydrazide
CID 3143303
N'-cyclopentylidenethiophene-2-carbohydrazide
CID 832935
N'-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)-2-thiophenecarbohydrazide
CID 5984264
N'-(1,2,2-trimethylpropylidene)-2-thiophenecarbohydrazide
CID 9615607
N-(isopropylideneamino)thiophene-2-carboxamide
CID 468653
N-[(E)-2-methylpropylideneamino]thiophene-2-carboxamide
CID 9574848
N'-cyclohexylidene-2-thiophenecarbohydrazide
CID 969438
N-[(Z)-heptan-2-ylideneamino]thiophene-2-carboxamide
CID 76313650
dimethyl (2Z)-2-(thiophene-2-carbonylhydrazinylidene)butanedioate
CID 5712535

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
The IUPAC name of ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate (CID 98073266) is ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
The canonical SMILES for ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate is CCOC(=O)[C@H](C)/C(C)=N/NC(=O)c1cccs1.
What is the InChIKey of ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
The InChIKey is JTUPQQFMWWSSMC-AHWGFSDVSA-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)/b13-9+/t8-/m1/s1.
What are the key properties of ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
ethyl (2R,3E)-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 (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate is sourced from PubChem (CID 98073266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).