2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride

C24H27ClN2OS — CID 14726045

IUPAC2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2sccc12)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C24H26N2OS.ClH/c27-24(16-19-7-5-9-23-21(19)11-15-28-23)26-14-10-18-6-1-2-8-20(18)22(26)17-25-12-3-4-13-25;/h1-2,5-9,11,15,22H,3-4,10,12-14,16-17H2;1H
InChIKeyPYXURYMEMJBUKB-UHFFFAOYSA-N
MW427.01 g/mol
LogP5.09
Rot. Bonds4

About 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride

2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (PubChem CID 14726045) has the molecular formula C24H27ClN2OS and a molecular weight of 427.01 g/mol. Its IUPAC name is 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
PubChem CID14726045
Molecular FormulaC24H27ClN2OS
Molecular Weight427.01 g/mol
Exact Mass426.15
IUPAC Name2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2sccc12)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C24H26N2OS.ClH/c27-24(16-19-7-5-9-23-21(19)11-15-28-23)26-14-10-18-6-1-2-8-20(18)22(26)17-25-12-3-4-13-25;/h1-2,5-9,11,15,22H,3-4,10,12-14,16-17H2;1H
InChIKeyPYXURYMEMJBUKB-UHFFFAOYSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.01
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (CID 14726045) is 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is Cl.O=C(Cc1cccc2sccc12)N1CCc2ccccc2C1CN1CCCC1.
What is the InChIKey of 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The InChIKey is PYXURYMEMJBUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS.ClH/c27-24(16-19-7-5-9-23-21(19)11-15-28-23)26-14-10-18-6-1-2-8-20(18)22(26)17-25-12-3-4-13-25;/h1-2,5-9,11,15,22H,3-4,10,12-14,16-17H2;1H.
What are the key properties of 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride has a molecular weight of 427.01 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 14726045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).