2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride

C15H21ClN2OS — CID 119564492

IUPAC2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)C2Cc3ccccc3S2)CC(C)N1.Cl
InChIInChI=1S/C15H20N2OS.ClH/c1-10-8-17(9-11(2)16-10)15(18)14-7-12-5-3-4-6-13(12)19-14;/h3-6,10-11,14,16H,7-9H2,1-2H3;1H
InChIKeyDMZBMFDJEBAXNL-UHFFFAOYSA-N
MW312.87 g/mol
LogP2.33
Rot. Bonds1

About 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride

2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119564492) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119564492
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)C2Cc3ccccc3S2)CC(C)N1.Cl
InChIInChI=1S/C15H20N2OS.ClH/c1-10-8-17(9-11(2)16-10)15(18)14-7-12-5-3-4-6-13(12)19-14;/h3-6,10-11,14,16H,7-9H2,1-2H3;1H
InChIKeyDMZBMFDJEBAXNL-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720284
3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119637410
2,3-dihydro-1-benzothiophen-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562129
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917621
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415901
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone
CID 124739031
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874816
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727500
2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
2,3-dihydro-1-benzothiophen-2-yl-(2-phenylmorpholin-4-yl)methanone
CID 134040086
[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 79206104
1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364209

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 119564492) is 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)C2Cc3ccccc3S2)CC(C)N1.Cl.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is DMZBMFDJEBAXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS.ClH/c1-10-8-17(9-11(2)16-10)15(18)14-7-12-5-3-4-6-13(12)19-14;/h3-6,10-11,14,16H,7-9H2,1-2H3;1H.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 312.87 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119564492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).