3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide

C14H17FN2O2S — CID 63570522

IUPAC3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCCC(C)OCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H17FN2O2S/c1-3-8(2)19-7-9-12-10(15)5-4-6-11(12)20-13(9)14(18)17-16/h4-6,8H,3,7,16H2,1-2H3,(H,17,18)
InChIKeyTYAGGLPQRNOESY-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.96
Rot. Bonds5

About 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide

3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (PubChem CID 63570522) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
PubChem CID63570522
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCCC(C)OCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H17FN2O2S/c1-3-8(2)19-7-9-12-10(15)5-4-6-11(12)20-13(9)14(18)17-16/h4-6,8H,3,7,16H2,1-2H3,(H,17,18)
InChIKeyTYAGGLPQRNOESY-UHFFFAOYSA-N
XLogP2.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide with MolForge

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Related Compounds

US11613525, Example 87
CID 151966444
Ethyl 6-[2-(2-benzoylhydrazino)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate
CID 68693560
4-[Fluoro(methoxy)methyl]-1-benzothiophene-2-carboxamide
CID 123239529
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887272
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 8098322
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8281569
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8352406
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8352709
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666232
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8868134
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8868136
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8956425

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (CID 63570522) is 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is CCC(C)OCc1c(C(=O)NN)sc2cccc(F)c12.
What is the InChIKey of 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The InChIKey is TYAGGLPQRNOESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-3-8(2)19-7-9-12-10(15)5-4-6-11(12)20-13(9)14(18)17-16/h4-6,8H,3,7,16H2,1-2H3,(H,17,18).
What are the key properties of 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide has a molecular weight of 296.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63570522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).