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

C13H13FN2O2S — CID 55214172

IUPAC4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide
SMILESC=CCOCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C13H13FN2O2S/c1-2-6-18-7-8-11-9(14)4-3-5-10(11)19-12(8)13(17)16-15/h2-5H,1,6-7,15H2,(H,16,17)
InChIKeyLMDLZGHOASBVSM-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.35
Rot. Bonds5

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

4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 55214172) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide
PubChem CID55214172
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide
SMILESC=CCOCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C13H13FN2O2S/c1-2-6-18-7-8-11-9(14)4-3-5-10(11)19-12(8)13(17)16-15/h2-5H,1,6-7,15H2,(H,16,17)
InChIKeyLMDLZGHOASBVSM-UHFFFAOYSA-N
XLogP2.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.35
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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Related Compounds

3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63574344
3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 106206522
3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63570522
3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63570306
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 66228882
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N'-benzoyl-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 46510072
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
CID 66103660
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 63684316
4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 122152026

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide (CID 55214172) is 4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide is C=CCOCc1c(C(=O)NN)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is LMDLZGHOASBVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-2-6-18-7-8-11-9(14)4-3-5-10(11)19-12(8)13(17)16-15/h2-5H,1,6-7,15H2,(H,16,17).
What are the key properties of 4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide?
4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 280.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 55214172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).