4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one

C20H17FN2O3S — CID 25482936

IUPAC4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CCN1
InChIInChI=1S/C20H17FN2O3S/c21-15-7-4-8-16-18(15)14(12-26-13-5-2-1-3-6-13)19(27-16)20(25)23-10-9-22-17(24)11-23/h1-8H,9-12H2,(H,22,24)
InChIKeyZASSPSGAZDKWJP-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.19
Rot. Bonds4

About 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one

4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one (PubChem CID 25482936) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one
PubChem CID25482936
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CCN1
InChIInChI=1S/C20H17FN2O3S/c21-15-7-4-8-16-18(15)14(12-26-13-5-2-1-3-6-13)19(27-16)20(25)23-10-9-22-17(24)11-23/h1-8H,9-12H2,(H,22,24)
InChIKeyZASSPSGAZDKWJP-UHFFFAOYSA-N
XLogP3.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one?
The IUPAC name of 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one (CID 25482936) is 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one is O=C1CN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CCN1.
What is the InChIKey of 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one?
The InChIKey is ZASSPSGAZDKWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c21-15-7-4-8-16-18(15)14(12-26-13-5-2-1-3-6-13)19(27-16)20(25)23-10-9-22-17(24)11-23/h1-8H,9-12H2,(H,22,24).
What are the key properties of 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one?
4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one has a molecular weight of 384.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 25482936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).