6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

C23H28ClFN2O2S — CID 45261178

IUPAC6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2S.ClH/c24-19-5-3-18(4-6-19)21(27)2-1-8-25-9-11-26(12-10-25)16-17-14-22(28)20-7-13-29-23(20)15-17;/h3-7,13,17H,1-2,8-12,14-16H2;1H
InChIKeyWFVNRNFTQNACQB-UHFFFAOYSA-N
MW451.01 g/mol
LogP4.33
Rot. Bonds7

About 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 45261178) has the molecular formula C23H28ClFN2O2S and a molecular weight of 451.01 g/mol. Its IUPAC name is 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID45261178
Molecular FormulaC23H28ClFN2O2S
Molecular Weight451.01 g/mol
Exact Mass450.15
IUPAC Name6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2S.ClH/c24-19-5-3-18(4-6-19)21(27)2-1-8-25-9-11-26(12-10-25)16-17-14-22(28)20-7-13-29-23(20)15-17;/h3-7,13,17H,1-2,8-12,14-16H2;1H
InChIKeyWFVNRNFTQNACQB-UHFFFAOYSA-N
XLogP4.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride 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 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 45261178) is 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is Cl.O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1.
What is the InChIKey of 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is WFVNRNFTQNACQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2S.ClH/c24-19-5-3-18(4-6-19)21(27)2-1-8-25-9-11-26(12-10-25)16-17-14-22(28)20-7-13-29-23(20)15-17;/h3-7,13,17H,1-2,8-12,14-16H2;1H.
What are the key properties of 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 451.01 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 45261178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).