(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one

C16H15NOS — CID 898747

IUPAC(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15NOS/c18-16(8-7-15-6-3-11-19-15)17-10-9-13-4-1-2-5-14(13)12-17/h1-8,11H,9-10,12H2/b8-7+
InChIKeyWBFDFHKJSMLLEN-BQYQJAHWSA-N
MW269.37 g/mol
LogP3.35
Rot. Bonds2

About (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 898747) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID898747
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15NOS/c18-16(8-7-15-6-3-11-19-15)17-10-9-13-4-1-2-5-14(13)12-17/h1-8,11H,9-10,12H2/b8-7+
InChIKeyWBFDFHKJSMLLEN-BQYQJAHWSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 898747) is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WBFDFHKJSMLLEN-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NOS/c18-16(8-7-15-6-3-11-19-15)17-10-9-13-4-1-2-5-14(13)12-17/h1-8,11H,9-10,12H2/b8-7+.
What are the key properties of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 269.37 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 898747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).