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

C23H27FN2O2S — CID 10645469

IUPAC6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2S/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
InChIKeyLGAZBHZJAUYBTQ-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.91
Rot. Bonds7

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

6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 10645469) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 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.

Molecular Properties

Compound Name6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID10645469
Molecular FormulaC23H27FN2O2S
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2S/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
InChIKeyLGAZBHZJAUYBTQ-UHFFFAOYSA-N
XLogP3.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.91
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 with MolForge

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Related Compounds

5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10249506
5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261136
5-[2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one
CID 10022123
6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one
CID 44327153
1-(1-Benzothien-3-yl)-3-(1-piperidinyl)-1-propanone
CID 268638
5-[2-[4-[4-(4-Fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one
CID 10093238
5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10693836
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 44327167
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261141
5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261169
6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261178
6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one;hydrochloride
CID 45264959

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?
The IUPAC name of 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one (CID 10645469) is 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one.
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?
The canonical SMILES for 6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one is 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?
The InChIKey is LGAZBHZJAUYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2S/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.
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?
6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 414.55 g/mol, XLogP of 3.91, 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 is sourced from PubChem (CID 10645469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).