3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one

C14H11NOS — CID 69181532

IUPAC3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one
SMILESCc1csc(-c2cc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C14H11NOS/c1-9-6-13(17-8-9)12-7-10-4-2-3-5-11(10)14(16)15-12/h2-8H,1H3,(H,15,16)
InChIKeyWQHDKJZTDVZEIS-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.57
Rot. Bonds1

About 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one

3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one (PubChem CID 69181532) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one
PubChem CID69181532
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one
SMILESCc1csc(-c2cc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C14H11NOS/c1-9-6-13(17-8-9)12-7-10-4-2-3-5-11(10)14(16)15-12/h2-8H,1H3,(H,15,16)
InChIKeyWQHDKJZTDVZEIS-UHFFFAOYSA-N
XLogP3.57
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one (CID 69181532) is 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one is Cc1csc(-c2cc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one?
The InChIKey is WQHDKJZTDVZEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-9-6-13(17-8-9)12-7-10-4-2-3-5-11(10)14(16)15-12/h2-8H,1H3,(H,15,16).
What are the key properties of 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one?
3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one has a molecular weight of 241.31 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 69181532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).