1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone

C15H15NOS — CID 670130

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C15H15NOS/c17-15(10-14-6-3-9-18-14)16-8-7-12-4-1-2-5-13(12)11-16/h1-6,9H,7-8,10-11H2
InChIKeyRFRICPUOGORAOQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.88
Rot. Bonds2

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone (PubChem CID 670130) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone
PubChem CID670130
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C15H15NOS/c17-15(10-14-6-3-9-18-14)16-8-7-12-4-1-2-5-13(12)11-16/h1-6,9H,7-8,10-11H2
InChIKeyRFRICPUOGORAOQ-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone (CID 670130) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone?
The InChIKey is RFRICPUOGORAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c17-15(10-14-6-3-9-18-14)16-8-7-12-4-1-2-5-13(12)11-16/h1-6,9H,7-8,10-11H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone has a molecular weight of 257.36 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 670130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).