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

C24H30ClFN2O2S — CID 45261169

IUPAC5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H29FN2O2S.ClH/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;1H
InChIKeyFKPGHTCMGZCAEB-UHFFFAOYSA-N
MW465.03 g/mol
LogP4.72
Rot. Bonds8

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

5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 45261169) has the molecular formula C24H30ClFN2O2S and a molecular weight of 465.03 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;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID45261169
Molecular FormulaC24H30ClFN2O2S
Molecular Weight465.03 g/mol
Exact Mass464.17
IUPAC Name5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H29FN2O2S.ClH/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;1H
InChIKeyFKPGHTCMGZCAEB-UHFFFAOYSA-N
XLogP4.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.03
LogP ≤ 54.72
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]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 45261169) is 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
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;hydrochloride?
The canonical SMILES for 5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is Cl.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;hydrochloride?
The InChIKey is FKPGHTCMGZCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2S.ClH/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;1H.
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;hydrochloride?
5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 465.03 g/mol, XLogP of 4.72, 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;hydrochloride is sourced from PubChem (CID 45261169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).