2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate

C24H22N2O4S — CID 4138512

IUPAC2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate
SMILESO=C(OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1cccs1
InChIInChI=1S/C24H22N2O4S/c27-22-17-7-4-6-16-19(25-11-2-1-3-12-25)10-9-18(21(16)17)23(28)26(22)13-14-30-24(29)20-8-5-15-31-20/h4-10,15H,1-3,11-14H2
InChIKeyAHLQLHGWTODOJK-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.34
Rot. Bonds5

About 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate

2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate (PubChem CID 4138512) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate
PubChem CID4138512
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate
SMILESO=C(OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1cccs1
InChIInChI=1S/C24H22N2O4S/c27-22-17-7-4-6-16-19(25-11-2-1-3-12-25)10-9-18(21(16)17)23(28)26(22)13-14-30-24(29)20-8-5-15-31-20/h4-10,15H,1-3,11-14H2
InChIKeyAHLQLHGWTODOJK-UHFFFAOYSA-N
XLogP4.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate with MolForge

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Related Compounds

2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate
CID 4556705
2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 71554829
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate
CID 3594229
2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 89343143
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate
CID 5194188
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate
CID 4277062

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate?
The IUPAC name of 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate (CID 4138512) is 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate is O=C(OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1cccs1.
What is the InChIKey of 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate?
The InChIKey is AHLQLHGWTODOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c27-22-17-7-4-6-16-19(25-11-2-1-3-12-25)10-9-18(21(16)17)23(28)26(22)13-14-30-24(29)20-8-5-15-31-20/h4-10,15H,1-3,11-14H2.
What are the key properties of 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate?
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate is sourced from PubChem (CID 4138512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).