2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone

C15H14BrNOS — CID 116573285

IUPAC2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESO=C(Cc1ccc(Br)s1)C1CNCc2ccccc21
InChIInChI=1S/C15H14BrNOS/c16-15-6-5-11(19-15)7-14(18)13-9-17-8-10-3-1-2-4-12(10)13/h1-6,13,17H,7-9H2
InChIKeyAGYBJQQZCGIHMC-UHFFFAOYSA-N
MW336.25 g/mol
LogP3.51
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone

2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (PubChem CID 116573285) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
PubChem CID116573285
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESO=C(Cc1ccc(Br)s1)C1CNCc2ccccc21
InChIInChI=1S/C15H14BrNOS/c16-15-6-5-11(19-15)7-14(18)13-9-17-8-10-3-1-2-4-12(10)13/h1-6,13,17H,7-9H2
InChIKeyAGYBJQQZCGIHMC-UHFFFAOYSA-N
XLogP3.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (CID 116573285) is 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is O=C(Cc1ccc(Br)s1)C1CNCc2ccccc21.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The InChIKey is AGYBJQQZCGIHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c16-15-6-5-11(19-15)7-14(18)13-9-17-8-10-3-1-2-4-12(10)13/h1-6,13,17H,7-9H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone has a molecular weight of 336.25 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is sourced from PubChem (CID 116573285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).