5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde

C14H11NO2S — CID 87324801

IUPAC5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)CCNC3=O)s1
InChIInChI=1S/C14H11NO2S/c16-8-11-2-4-13(18-11)10-1-3-12-9(7-10)5-6-15-14(12)17/h1-4,7-8H,5-6H2,(H,15,17)
InChIKeyODHGBFIPRPZUBC-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.51
Rot. Bonds2

About 5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde

5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde (PubChem CID 87324801) 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-6-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde
PubChem CID87324801
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)CCNC3=O)s1
InChIInChI=1S/C14H11NO2S/c16-8-11-2-4-13(18-11)10-1-3-12-9(7-10)5-6-15-14(12)17/h1-4,7-8H,5-6H2,(H,15,17)
InChIKeyODHGBFIPRPZUBC-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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Related Compounds

N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626
N-[1-(3,4-dimethylphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 2933240
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 4797153
N-[1-(3,4-dimethylphenyl)ethyl]thiophene-2-carboxamide
CID 2971573
US10550073, Example 56
CID 135283463
US10550073, Example 55
CID 135283577
3,4-dimethyl-N-(1-morpholino-1-(thiophen-2-yl)propan-2-yl)benzamide
CID 16806518
2-hydroxy-6-thiophen-2-yl-4H-isoquinoline-1,3-dione
CID 56837842
2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione
CID 57390151
2-hydroxy-6-thiophen-3-yl-4H-isoquinoline-1,3-dione
CID 57397166
4-(thiophen-2-ylmethylene)isoquinoline-1,3(2H,4H)-dione
CID 10777396
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-phenylthiophene-2-carboxamide
CID 177335635

Frequently Asked Questions

What is the IUPAC name of 5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde (CID 87324801) is 5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc3c(c2)CCNC3=O)s1.
What is the InChIKey of 5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde?
The InChIKey is ODHGBFIPRPZUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-8-11-2-4-13(18-11)10-1-3-12-9(7-10)5-6-15-14(12)17/h1-4,7-8H,5-6H2,(H,15,17).
What are the key properties of 5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophene-2-carbaldehyde?
5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-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-6-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 87324801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).