3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide

C14H15FN2O2S — CID 63574344

IUPAC3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESC=CCCOCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H15FN2O2S/c1-2-3-7-19-8-9-12-10(15)5-4-6-11(12)20-13(9)14(18)17-16/h2,4-6H,1,3,7-8,16H2,(H,17,18)
InChIKeyIKRFAYGWJZYKNF-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.74
Rot. Bonds6

About 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide

3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (PubChem CID 63574344) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
PubChem CID63574344
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESC=CCCOCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H15FN2O2S/c1-2-3-7-19-8-9-12-10(15)5-4-6-11(12)20-13(9)14(18)17-16/h2,4-6H,1,3,7-8,16H2,(H,17,18)
InChIKeyIKRFAYGWJZYKNF-UHFFFAOYSA-N
XLogP2.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (CID 63574344) is 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is C=CCCOCc1c(C(=O)NN)sc2cccc(F)c12.
What is the InChIKey of 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The InChIKey is IKRFAYGWJZYKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-2-3-7-19-8-9-12-10(15)5-4-6-11(12)20-13(9)14(18)17-16/h2,4-6H,1,3,7-8,16H2,(H,17,18).
What are the key properties of 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide has a molecular weight of 294.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63574344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).