ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate

C12H16N2O3S — CID 25365814

IUPACethyl (2S,3Z)-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-/m0/s1
InChIKeyJTUPQQFMWWSSMC-PHAVJPBESA-N
MW268.34 g/mol
LogP2.05
Rot. Bonds5

About ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate

ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate (PubChem CID 25365814) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
PubChem CID25365814
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl (2S,3Z)-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-/m0/s1
InChIKeyJTUPQQFMWWSSMC-PHAVJPBESA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
The IUPAC name of ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate (CID 25365814) is ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
The canonical SMILES for ethyl (2S,3Z)-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 (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
The InChIKey is JTUPQQFMWWSSMC-PHAVJPBESA-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-/m0/s1.
What are the key properties of ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate?
ethyl (2S,3Z)-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 (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate is sourced from PubChem (CID 25365814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).