4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide

C14H13N3O2S — CID 80734004

IUPAC4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1COc1ccccc1C#N
InChIInChI=1S/C14H13N3O2S/c1-9-11(6-13(20-9)14(18)17-16)8-19-12-5-3-2-4-10(12)7-15/h2-6H,8,16H2,1H3,(H,17,18)
InChIKeySAEBRUOWRYRVMG-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.11
Rot. Bonds4

About 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide

4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide (PubChem CID 80734004) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide.

Molecular Properties

Compound Name4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide
PubChem CID80734004
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1COc1ccccc1C#N
InChIInChI=1S/C14H13N3O2S/c1-9-11(6-13(20-9)14(18)17-16)8-19-12-5-3-2-4-10(12)7-15/h2-6H,8,16H2,1H3,(H,17,18)
InChIKeySAEBRUOWRYRVMG-UHFFFAOYSA-N
XLogP2.11
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
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 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide?
The IUPAC name of 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide (CID 80734004) is 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide.
What is the SMILES notation for 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide?
The canonical SMILES for 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide is Cc1sc(C(=O)NN)cc1COc1ccccc1C#N.
What is the InChIKey of 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide?
The InChIKey is SAEBRUOWRYRVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-11(6-13(20-9)14(18)17-16)8-19-12-5-3-2-4-10(12)7-15/h2-6H,8,16H2,1H3,(H,17,18).
What are the key properties of 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide?
4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide has a molecular weight of 287.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide is sourced from PubChem (CID 80734004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).