5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde

C14H11NO2S — CID 87327285

IUPAC5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)C(=O)NCC3)s1
InChIInChI=1S/C14H11NO2S/c16-8-11-3-4-13(18-11)10-2-1-9-5-6-15-14(17)12(9)7-10/h1-4,7-8H,5-6H2,(H,15,17)
InChIKeyBLPCQYHBAZRMLE-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.51
Rot. Bonds2

About 5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde

5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde (PubChem CID 87327285) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde
PubChem CID87327285
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)C(=O)NCC3)s1
InChIInChI=1S/C14H11NO2S/c16-8-11-3-4-13(18-11)10-2-1-9-5-6-15-14(17)12(9)7-10/h1-4,7-8H,5-6H2,(H,15,17)
InChIKeyBLPCQYHBAZRMLE-UHFFFAOYSA-N
XLogP2.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
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-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde (CID 87327285) is 5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc3c(c2)C(=O)NCC3)s1.
What is the InChIKey of 5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde?
The InChIKey is BLPCQYHBAZRMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-8-11-3-4-13(18-11)10-2-1-9-5-6-15-14(17)12(9)7-10/h1-4,7-8H,5-6H2,(H,15,17).
What are the key properties of 5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde?
5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde has a molecular weight of 257.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 87327285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).