2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde

C18H11NOS — CID 102105665

IUPAC2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1c(-c2cncc3ccccc23)sc2ccccc12
InChIInChI=1S/C18H11NOS/c20-11-16-14-7-3-4-8-17(14)21-18(16)15-10-19-9-12-5-1-2-6-13(12)15/h1-11H
InChIKeyQJQZUESSZHRCKY-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.93
Rot. Bonds2

About 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde

2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde (PubChem CID 102105665) has the molecular formula C18H11NOS and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde
PubChem CID102105665
Molecular FormulaC18H11NOS
Molecular Weight289.36 g/mol
Exact Mass289.06
IUPAC Name2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1c(-c2cncc3ccccc23)sc2ccccc12
InChIInChI=1S/C18H11NOS/c20-11-16-14-7-3-4-8-17(14)21-18(16)15-10-19-9-12-5-1-2-6-13(12)15/h1-11H
InChIKeyQJQZUESSZHRCKY-UHFFFAOYSA-N
XLogP4.93
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde (CID 102105665) is 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde is O=Cc1c(-c2cncc3ccccc23)sc2ccccc12.
What is the InChIKey of 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde?
The InChIKey is QJQZUESSZHRCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NOS/c20-11-16-14-7-3-4-8-17(14)21-18(16)15-10-19-9-12-5-1-2-6-13(12)15/h1-11H.
What are the key properties of 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde?
2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde has a molecular weight of 289.36 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 102105665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).