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

C21H23ClFNO2S — CID 45261141

IUPAC6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIInChI=1S/C21H22FNO2S.ClH/c22-17-3-1-15(2-4-17)21(25)16-5-8-23(9-6-16)13-14-11-19(24)18-7-10-26-20(18)12-14;/h1-4,7,10,14,16H,5-6,8-9,11-13H2;1H
InChIKeyXZFDGTJOAZCEQL-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.65
Rot. Bonds4

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

6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 45261141) has the molecular formula C21H23ClFNO2S and a molecular weight of 407.94 g/mol. Its IUPAC name is 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID45261141
Molecular FormulaC21H23ClFNO2S
Molecular Weight407.94 g/mol
Exact Mass407.11
IUPAC Name6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIInChI=1S/C21H22FNO2S.ClH/c22-17-3-1-15(2-4-17)21(25)16-5-8-23(9-6-16)13-14-11-19(24)18-7-10-26-20(18)12-14;/h1-4,7,10,14,16H,5-6,8-9,11-13H2;1H
InChIKeyXZFDGTJOAZCEQL-UHFFFAOYSA-N
XLogP4.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 45261141) is 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is Cl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21.
What is the InChIKey of 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is XZFDGTJOAZCEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S.ClH/c22-17-3-1-15(2-4-17)21(25)16-5-8-23(9-6-16)13-14-11-19(24)18-7-10-26-20(18)12-14;/h1-4,7,10,14,16H,5-6,8-9,11-13H2;1H.
What are the key properties of 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 45261141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).