[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

C21H20ClFN2O2S — CID 17482771

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)sc2cccc(F)c12
InChIInChI=1S/C21H20ClFN2O2S/c1-27-13-14-19-16(23)6-4-8-18(19)28-20(14)21(26)25-11-9-24(10-12-25)17-7-3-2-5-15(17)22/h2-8H,9-13H2,1H3
InChIKeyPSQIFIFKJKDIOU-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.80
Rot. Bonds4

About [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (PubChem CID 17482771) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
PubChem CID17482771
Molecular FormulaC21H20ClFN2O2S
Molecular Weight418.92 g/mol
Exact Mass418.09
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)sc2cccc(F)c12
InChIInChI=1S/C21H20ClFN2O2S/c1-27-13-14-19-16(23)6-4-8-18(19)28-20(14)21(26)25-11-9-24(10-12-25)17-7-3-2-5-15(17)22/h2-8H,9-13H2,1H3
InChIKeyPSQIFIFKJKDIOU-UHFFFAOYSA-N
XLogP4.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 31280944
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950598
[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 78836684
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576963
N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
CID 55564650
(4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 50845694
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120658024

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (CID 17482771) is [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is COCc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)sc2cccc(F)c12.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The InChIKey is PSQIFIFKJKDIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S/c1-27-13-14-19-16(23)6-4-8-18(19)28-20(14)21(26)25-11-9-24(10-12-25)17-7-3-2-5-15(17)22/h2-8H,9-13H2,1H3.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone has a molecular weight of 418.92 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 17482771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).