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

C22H25ClFNO2S — CID 45261136

IUPAC5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIInChI=1S/C22H24FNO2S.ClH/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20;/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2;1H
InChIKeyUBYHUMVNSXKCLA-UHFFFAOYSA-N
MW421.97 g/mol
LogP5.04
Rot. Bonds5

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

5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 45261136) has the molecular formula C22H25ClFNO2S and a molecular weight of 421.97 g/mol. Its IUPAC name is 5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID45261136
Molecular FormulaC22H25ClFNO2S
Molecular Weight421.97 g/mol
Exact Mass421.13
IUPAC Name5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIInChI=1S/C22H24FNO2S.ClH/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20;/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2;1H
InChIKeyUBYHUMVNSXKCLA-UHFFFAOYSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 45261136) is 5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is Cl.O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1.
What is the InChIKey of 5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is UBYHUMVNSXKCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2S.ClH/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20;/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2;1H.
What are the key properties of 5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 45261136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).