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

C15H15NOS — CID 2385117

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
SMILESO=C(CN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C15H15NOS/c17-14(15-6-3-9-18-15)11-16-8-7-12-4-1-2-5-13(12)10-16/h1-6,9H,7-8,10-11H2
InChIKeyINAORFVMALIINL-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.99
Rot. Bonds3

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone (PubChem CID 2385117) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
PubChem CID2385117
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
SMILESO=C(CN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C15H15NOS/c17-14(15-6-3-9-18-15)11-16-8-7-12-4-1-2-5-13(12)10-16/h1-6,9H,7-8,10-11H2
InChIKeyINAORFVMALIINL-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone (CID 2385117) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone is O=C(CN1CCc2ccccc2C1)c1cccs1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone?
The InChIKey is INAORFVMALIINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c17-14(15-6-3-9-18-15)11-16-8-7-12-4-1-2-5-13(12)10-16/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone has a molecular weight of 257.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 2385117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).