4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal

C17H17NO2S — CID 87516306

IUPAC4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal
SMILESO=CCCC(=O)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C17H17NO2S/c19-11-4-7-16(20)18-10-8-15-14(9-12-21-15)17(18)13-5-2-1-3-6-13/h1-3,5-6,9,11-12,17H,4,7-8,10H2
InChIKeyQTXASOWOQSFSGF-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.20
Rot. Bonds4

About 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal

4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal (PubChem CID 87516306) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal.

Molecular Properties

Compound Name4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal
PubChem CID87516306
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal
SMILESO=CCCC(=O)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C17H17NO2S/c19-11-4-7-16(20)18-10-8-15-14(9-12-21-15)17(18)13-5-2-1-3-6-13/h1-3,5-6,9,11-12,17H,4,7-8,10H2
InChIKeyQTXASOWOQSFSGF-UHFFFAOYSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 157330054
3-cyclopentyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 18093663
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylsulfanylethanone
CID 55429579
2-[3-oxo-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]isoindole-1,3-dione
CID 17467414
N,N-dibenzyl-4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanamide
CID 67357373
2-(2-methoxyethylamino)-1-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7495269
2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
N-cyclopropyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 3981123
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 3889285
2-(4-methoxyphenoxy)-1-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9451540
2-(4-methoxyphenoxy)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9451539
2-[benzyl(methyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 47052994

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal?
The IUPAC name of 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal (CID 87516306) is 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal.
What is the SMILES notation for 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal?
The canonical SMILES for 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal is O=CCCC(=O)N1CCc2sccc2C1c1ccccc1.
What is the InChIKey of 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal?
The InChIKey is QTXASOWOQSFSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-11-4-7-16(20)18-10-8-15-14(9-12-21-15)17(18)13-5-2-1-3-6-13/h1-3,5-6,9,11-12,17H,4,7-8,10H2.
What are the key properties of 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal?
4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal has a molecular weight of 299.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal is sourced from PubChem (CID 87516306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).