2-isoquinolin-1-yl-1-thiophen-2-ylethanone

C15H11NOS — CID 12568133

IUPAC2-isoquinolin-1-yl-1-thiophen-2-ylethanone
SMILESO=C(Cc1nccc2ccccc12)c1cccs1
InChIInChI=1S/C15H11NOS/c17-14(15-6-3-9-18-15)10-13-12-5-2-1-4-11(12)7-8-16-13/h1-9H,10H2
InChIKeyOQODXTQMFSGMGI-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.72
Rot. Bonds3

About 2-isoquinolin-1-yl-1-thiophen-2-ylethanone

2-isoquinolin-1-yl-1-thiophen-2-ylethanone (PubChem CID 12568133) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-isoquinolin-1-yl-1-thiophen-2-ylethanone
PubChem CID12568133
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name2-isoquinolin-1-yl-1-thiophen-2-ylethanone
SMILESO=C(Cc1nccc2ccccc12)c1cccs1
InChIInChI=1S/C15H11NOS/c17-14(15-6-3-9-18-15)10-13-12-5-2-1-4-11(12)7-8-16-13/h1-9H,10H2
InChIKeyOQODXTQMFSGMGI-UHFFFAOYSA-N
XLogP3.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-yl-1-thiophen-2-ylethanone?
The IUPAC name of 2-isoquinolin-1-yl-1-thiophen-2-ylethanone (CID 12568133) is 2-isoquinolin-1-yl-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-isoquinolin-1-yl-1-thiophen-2-ylethanone?
The canonical SMILES for 2-isoquinolin-1-yl-1-thiophen-2-ylethanone is O=C(Cc1nccc2ccccc12)c1cccs1.
What is the InChIKey of 2-isoquinolin-1-yl-1-thiophen-2-ylethanone?
The InChIKey is OQODXTQMFSGMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS/c17-14(15-6-3-9-18-15)10-13-12-5-2-1-4-11(12)7-8-16-13/h1-9H,10H2.
What are the key properties of 2-isoquinolin-1-yl-1-thiophen-2-ylethanone?
2-isoquinolin-1-yl-1-thiophen-2-ylethanone has a molecular weight of 253.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-1-thiophen-2-ylethanone is sourced from PubChem (CID 12568133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).