2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione

C20H18N2O2S — CID 25183788

IUPAC2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc(-c4cccs4)cc(c23)C1=O
InChIInChI=1S/C20H18N2O2S/c1-21(2)8-9-22-19(23)15-6-3-5-13-11-14(17-7-4-10-25-17)12-16(18(13)15)20(22)24/h3-7,10-12H,8-9H2,1-2H3
InChIKeyZXUDEOPFUOLYOH-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.73
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione

2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 25183788) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID25183788
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc(-c4cccs4)cc(c23)C1=O
InChIInChI=1S/C20H18N2O2S/c1-21(2)8-9-22-19(23)15-6-3-5-13-11-14(17-7-4-10-25-17)12-16(18(13)15)20(22)24/h3-7,10-12H,8-9H2,1-2H3
InChIKeyZXUDEOPFUOLYOH-UHFFFAOYSA-N
XLogP3.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione (CID 25183788) is 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione is CN(C)CCN1C(=O)c2cccc3cc(-c4cccs4)cc(c23)C1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is ZXUDEOPFUOLYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-21(2)8-9-22-19(23)15-6-3-5-13-11-14(17-7-4-10-25-17)12-16(18(13)15)20(22)24/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 350.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 25183788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).