4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide

C22H20N2O3S — CID 27770177

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCc1cccs1
InChIInChI=1S/C22H20N2O3S/c25-19(23-12-11-16-7-4-14-28-16)10-3-13-24-21(26)17-8-1-5-15-6-2-9-18(20(15)17)22(24)27/h1-2,4-9,14H,3,10-13H2,(H,23,25)
InChIKeyHVILQAIFYQRJMZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.64
Rot. Bonds7

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 27770177) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID27770177
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCc1cccs1
InChIInChI=1S/C22H20N2O3S/c25-19(23-12-11-16-7-4-14-28-16)10-3-13-24-21(26)17-8-1-5-15-6-2-9-18(20(15)17)22(24)27/h1-2,4-9,14H,3,10-13H2,(H,23,25)
InChIKeyHVILQAIFYQRJMZ-UHFFFAOYSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594242
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
CID 9049016
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 20909159

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide (CID 27770177) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCc1cccs1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is HVILQAIFYQRJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-19(23-12-11-16-7-4-14-28-16)10-3-13-24-21(26)17-8-1-5-15-6-2-9-18(20(15)17)22(24)27/h1-2,4-9,14H,3,10-13H2,(H,23,25).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 392.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 27770177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).