3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide

C16H20N2O2S — CID 66323152

IUPAC3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2ccccc2c1COCC1CCCC1
InChIInChI=1S/C16H20N2O2S/c17-18-16(19)15-13(10-20-9-11-5-1-2-6-11)12-7-3-4-8-14(12)21-15/h3-4,7-8,11H,1-2,5-6,9-10,17H2,(H,18,19)
InChIKeyVQXXRAVUZDZHPT-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.21
Rot. Bonds5

About 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide

3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 66323152) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide
PubChem CID66323152
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2ccccc2c1COCC1CCCC1
InChIInChI=1S/C16H20N2O2S/c17-18-16(19)15-13(10-20-9-11-5-1-2-6-11)12-7-3-4-8-14(12)21-15/h3-4,7-8,11H,1-2,5-6,9-10,17H2,(H,18,19)
InChIKeyVQXXRAVUZDZHPT-UHFFFAOYSA-N
XLogP3.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide (CID 66323152) is 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide is NNC(=O)c1sc2ccccc2c1COCC1CCCC1.
What is the InChIKey of 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is VQXXRAVUZDZHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c17-18-16(19)15-13(10-20-9-11-5-1-2-6-11)12-7-3-4-8-14(12)21-15/h3-4,7-8,11H,1-2,5-6,9-10,17H2,(H,18,19).
What are the key properties of 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide?
3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 304.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 66323152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).