3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide

C16H22N2O2S — CID 63576974

IUPAC3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide
SMILESCC(C)CC(C)OCc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C16H22N2O2S/c1-10(2)8-11(3)20-9-13-12-6-4-5-7-14(12)21-15(13)16(19)18-17/h4-7,10-11H,8-9,17H2,1-3H3,(H,18,19)
InChIKeyHAJWNNYLTCQIMT-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.46
Rot. Bonds6

About 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide

3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 63576974) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide
PubChem CID63576974
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide
SMILESCC(C)CC(C)OCc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C16H22N2O2S/c1-10(2)8-11(3)20-9-13-12-6-4-5-7-14(12)21-15(13)16(19)18-17/h4-7,10-11H,8-9,17H2,1-3H3,(H,18,19)
InChIKeyHAJWNNYLTCQIMT-UHFFFAOYSA-N
XLogP3.46
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.46
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'}

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Related Compounds

3-(sulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63590827
3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 107761003
3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63571772
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 104556587
3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63570522
3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 66323152
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63572760
3-[[methyl(pentan-3-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63574249
2-(4-methylpentan-2-yloxymethyl)benzohydrazide
CID 63574397
3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 66277564
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63582377

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide (CID 63576974) is 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide is CC(C)CC(C)OCc1c(C(=O)NN)sc2ccccc12.
What is the InChIKey of 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is HAJWNNYLTCQIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10(2)8-11(3)20-9-13-12-6-4-5-7-14(12)21-15(13)16(19)18-17/h4-7,10-11H,8-9,17H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide?
3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 306.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63576974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).