5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one

C24H29FN2O2S — CID 10693836

IUPAC5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2
InChIKeyAWPTVVFLXLCOBI-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.30
Rot. Bonds8

About 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one

5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 10693836) has the molecular formula C24H29FN2O2S and a molecular weight of 428.57 g/mol. Its IUPAC name is 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID10693836
Molecular FormulaC24H29FN2O2S
Molecular Weight428.57 g/mol
Exact Mass428.19
IUPAC Name5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2
InChIKeyAWPTVVFLXLCOBI-UHFFFAOYSA-N
XLogP4.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-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
6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10645469
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 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one (CID 10693836) is 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one is O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is AWPTVVFLXLCOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2.
What are the key properties of 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 428.57 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 10693836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).