5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde

C14H11NO2S — CID 72793095

IUPAC5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
SMILESCN1Cc2cc(-c3ccc(C=O)s3)ccc2C1=O
InChIInChI=1S/C14H11NO2S/c1-15-7-10-6-9(2-4-12(10)14(15)17)13-5-3-11(8-16)18-13/h2-6,8H,7H2,1H3
InChIKeyVMPYIAQQCSCOBF-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.81
Rot. Bonds2

About 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde

5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde (PubChem CID 72793095) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
PubChem CID72793095
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
SMILESCN1Cc2cc(-c3ccc(C=O)s3)ccc2C1=O
InChIInChI=1S/C14H11NO2S/c1-15-7-10-6-9(2-4-12(10)14(15)17)13-5-3-11(8-16)18-13/h2-6,8H,7H2,1H3
InChIKeyVMPYIAQQCSCOBF-UHFFFAOYSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.81
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 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde (CID 72793095) is 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde is CN1Cc2cc(-c3ccc(C=O)s3)ccc2C1=O.
What is the InChIKey of 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde?
The InChIKey is VMPYIAQQCSCOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-15-7-10-6-9(2-4-12(10)14(15)17)13-5-3-11(8-16)18-13/h2-6,8H,7H2,1H3.
What are the key properties of 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde?
5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde has a molecular weight of 257.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 72793095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).