7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one

C13H11NOS — CID 90042218

IUPAC7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3cccs3)cc21
InChIInChI=1S/C13H11NOS/c15-13-11-8-10(12-2-1-7-16-12)4-3-9(11)5-6-14-13/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyZUDLLFAAFNEAEZ-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.70
Rot. Bonds1

About 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one

7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 90042218) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID90042218
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3cccs3)cc21
InChIInChI=1S/C13H11NOS/c15-13-11-8-10(12-2-1-7-16-12)4-3-9(11)5-6-14-13/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyZUDLLFAAFNEAEZ-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one (CID 90042218) is 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(-c3cccs3)cc21.
What is the InChIKey of 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ZUDLLFAAFNEAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c15-13-11-8-10(12-2-1-7-16-12)4-3-9(11)5-6-14-13/h1-4,7-8H,5-6H2,(H,14,15).
What are the key properties of 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 229.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-2-yl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 90042218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).