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

C14H18FN3OS — CID 63570306

IUPAC3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCCN(CC)Cc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H18FN3OS/c1-3-18(4-2)8-9-12-10(15)6-5-7-11(12)20-13(9)14(19)17-16/h5-7H,3-4,8,16H2,1-2H3,(H,17,19)
InChIKeyOXPVBNGYSBDELC-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.49
Rot. Bonds5

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

3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (PubChem CID 63570306) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
PubChem CID63570306
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCCN(CC)Cc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H18FN3OS/c1-3-18(4-2)8-9-12-10(15)6-5-7-11(12)20-13(9)14(19)17-16/h5-7H,3-4,8,16H2,1-2H3,(H,17,19)
InChIKeyOXPVBNGYSBDELC-UHFFFAOYSA-N
XLogP2.49
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.49
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-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (CID 63570306) is 3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is CCN(CC)Cc1c(C(=O)NN)sc2cccc(F)c12.
What is the InChIKey of 3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The InChIKey is OXPVBNGYSBDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-3-18(4-2)8-9-12-10(15)6-5-7-11(12)20-13(9)14(19)17-16/h5-7H,3-4,8,16H2,1-2H3,(H,17,19).
What are the key properties of 3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide has a molecular weight of 295.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63570306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).