[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone

C15H19ClN2OS — CID 79206104

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
SMILESO=C(C1Cc2ccccc2S1)N1CCN(CCCl)CC1
InChIInChI=1S/C15H19ClN2OS/c16-5-6-17-7-9-18(10-8-17)15(19)14-11-12-3-1-2-4-13(12)20-14/h1-4,14H,5-11H2
InChIKeyJCTKBDIRDSSIIQ-UHFFFAOYSA-N
MW310.85 g/mol
LogP2.09
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone

[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone (PubChem CID 79206104) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
PubChem CID79206104
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
SMILESO=C(C1Cc2ccccc2S1)N1CCN(CCCl)CC1
InChIInChI=1S/C15H19ClN2OS/c16-5-6-17-7-9-18(10-8-17)15(19)14-11-12-3-1-2-4-13(12)20-14/h1-4,14H,5-11H2
InChIKeyJCTKBDIRDSSIIQ-UHFFFAOYSA-N
XLogP2.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55518290
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759137
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 99807109
2,3-dihydro-1-benzothiophen-2-yl-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51316290
2,3-dihydro-1-benzothiophen-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562129
2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
2-[4-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42887936
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415901
3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119637410
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 97193044
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 99929653
2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564492

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone (CID 79206104) is [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone is O=C(C1Cc2ccccc2S1)N1CCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone?
The InChIKey is JCTKBDIRDSSIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c16-5-6-17-7-9-18(10-8-17)15(19)14-11-12-3-1-2-4-13(12)20-14/h1-4,14H,5-11H2.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone?
[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone has a molecular weight of 310.85 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 79206104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).