3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide

C14H19N3O2S — CID 104556587

IUPAC3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(CO)N(C)Cc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C14H19N3O2S/c1-9(8-18)17(2)7-11-10-5-3-4-6-12(10)20-13(11)14(19)16-15/h3-6,9,18H,7-8,15H2,1-2H3,(H,16,19)
InChIKeyVQPXKFXXZOSPIT-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.32
Rot. Bonds5

About 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide

3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 104556587) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
PubChem CID104556587
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(CO)N(C)Cc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C14H19N3O2S/c1-9(8-18)17(2)7-11-10-5-3-4-6-12(10)20-13(11)14(19)16-15/h3-6,9,18H,7-8,15H2,1-2H3,(H,16,19)
InChIKeyVQPXKFXXZOSPIT-UHFFFAOYSA-N
XLogP1.32
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide (CID 104556587) is 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide is CC(CO)N(C)Cc1c(C(=O)NN)sc2ccccc12.
What is the InChIKey of 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is VQPXKFXXZOSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9(8-18)17(2)7-11-10-5-3-4-6-12(10)20-13(11)14(19)16-15/h3-6,9,18H,7-8,15H2,1-2H3,(H,16,19).
What are the key properties of 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 293.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 104556587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).