3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide

C15H17FN2O2S — CID 106206522

IUPAC3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2cccc(F)c2c1COCCC1CC1
InChIInChI=1S/C15H17FN2O2S/c16-11-2-1-3-12-13(11)10(14(21-12)15(19)18-17)8-20-7-6-9-4-5-9/h1-3,9H,4-8,17H2,(H,18,19)
InChIKeyVZNJZPQMZHHRBQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.96
Rot. Bonds6

About 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide

3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (PubChem CID 106206522) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
PubChem CID106206522
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2cccc(F)c2c1COCCC1CC1
InChIInChI=1S/C15H17FN2O2S/c16-11-2-1-3-12-13(11)10(14(21-12)15(19)18-17)8-20-7-6-9-4-5-9/h1-3,9H,4-8,17H2,(H,18,19)
InChIKeyVZNJZPQMZHHRBQ-UHFFFAOYSA-N
XLogP2.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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
4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 55214172
N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 106205849
3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63570522
N-(cyclopropylmethyl)-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55545447
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63570306
3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103255089
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 63684316
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119601294
4-fluoro-3-(methoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119450232

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (CID 106206522) is 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is NNC(=O)c1sc2cccc(F)c2c1COCCC1CC1.
What is the InChIKey of 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The InChIKey is VZNJZPQMZHHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c16-11-2-1-3-12-13(11)10(14(21-12)15(19)18-17)8-20-7-6-9-4-5-9/h1-3,9H,4-8,17H2,(H,18,19).
What are the key properties of 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide has a molecular weight of 308.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 106206522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).