5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one

C23H27FN2O2S — CID 10093238

IUPAC5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one
SMILESO=C(CCCN1CCN(CCC2Cc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2S/c24-19-5-3-17(4-6-19)21(27)2-1-9-25-11-13-26(14-12-25)10-7-18-16-22-20(23(18)28)8-15-29-22/h3-6,8,15,18H,1-2,7,9-14,16H2
InChIKeyAFYKQUVNHCGGNK-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.91
Rot. Bonds8

About 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one

5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one (PubChem CID 10093238) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one.

Molecular Properties

Compound Name5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one
PubChem CID10093238
Molecular FormulaC23H27FN2O2S
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one
SMILESO=C(CCCN1CCN(CCC2Cc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2S/c24-19-5-3-17(4-6-19)21(27)2-1-9-25-11-13-26(14-12-25)10-7-18-16-22-20(23(18)28)8-15-29-22/h3-6,8,15,18H,1-2,7,9-14,16H2
InChIKeyAFYKQUVNHCGGNK-UHFFFAOYSA-N
XLogP3.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one?
The IUPAC name of 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one (CID 10093238) is 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one.
What is the SMILES notation for 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one?
The canonical SMILES for 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one is O=C(CCCN1CCN(CCC2Cc3sccc3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one?
The InChIKey is AFYKQUVNHCGGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2S/c24-19-5-3-17(4-6-19)21(27)2-1-9-25-11-13-26(14-12-25)10-7-18-16-22-20(23(18)28)8-15-29-22/h3-6,8,15,18H,1-2,7,9-14,16H2.
What are the key properties of 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one?
5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one has a molecular weight of 414.55 g/mol, XLogP of 3.91, 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]-5,6-dihydrocyclopenta[b]thiophen-4-one is sourced from PubChem (CID 10093238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).