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

C22H18N2O2S — CID 132961373

IUPAC2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc(C#Cc4ccsc4)cc(c23)C1=O
InChIInChI=1S/C22H18N2O2S/c1-23(2)9-10-24-21(25)18-5-3-4-17-12-16(7-6-15-8-11-27-14-15)13-19(20(17)18)22(24)26/h3-5,8,11-14H,9-10H2,1-2H3
InChIKeyVENQYDQNNICKQT-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.46
Rot. Bonds3

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

2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 132961373) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione
PubChem CID132961373
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc(C#Cc4ccsc4)cc(c23)C1=O
InChIInChI=1S/C22H18N2O2S/c1-23(2)9-10-24-21(25)18-5-3-4-17-12-16(7-6-15-8-11-27-14-15)13-19(20(17)18)22(24)26/h3-5,8,11-14H,9-10H2,1-2H3
InChIKeyVENQYDQNNICKQT-UHFFFAOYSA-N
XLogP3.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Qmmpnwzcshbsec-uhfffaoysa-
CID 10713824
2-[(E)-2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198582
Cicrgmdivmcxiq-uhfffaoysa-
CID 10547682
Cciltowscjfsnt-uhfffaoysa-
CID 11793154
99TC0Y7Hir
CID 16059812
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(3-thienyl)phenyl]ethane-1,2-dione
CID 44191532
14-Butyl-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
CID 57713016
14-[3-(Dimethylamino)propyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
CID 57713018
2,2-Diphenyl-1-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-ethanone
CID 1147951
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 4797153
3-[2-(Dimethylamino)ethyl]-11-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
CID 11151488
3-[2-(Dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione
CID 11450162

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione (CID 132961373) is 2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione is CN(C)CCN1C(=O)c2cccc3cc(C#Cc4ccsc4)cc(c23)C1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is VENQYDQNNICKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-23(2)9-10-24-21(25)18-5-3-4-17-12-16(7-6-15-8-11-27-14-15)13-19(20(17)18)22(24)26/h3-5,8,11-14H,9-10H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-5-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 374.47 g/mol, XLogP of 3.46, 3 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-(2-thiophen-3-ylethynyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 132961373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).