2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione

C25H18ClN5O2S — CID 155514748

IUPAC2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1
InChIInChI=1S/C25H18ClN5O2S/c26-23-15(7-9-20-19(23)8-10-21(27-20)22-6-3-11-34-22)12-30-13-16(28-29-30)14-31-24(32)17-4-1-2-5-18(17)25(31)33/h1-6,8,10-11,13H,7,9,12,14H2
InChIKeyXFLCOSYACJEXCA-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.79
Rot. Bonds5

About 2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione

2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 155514748) has the molecular formula C25H18ClN5O2S and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID155514748
Molecular FormulaC25H18ClN5O2S
Molecular Weight487.97 g/mol
Exact Mass487.09
IUPAC Name2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1
InChIInChI=1S/C25H18ClN5O2S/c26-23-15(7-9-20-19(23)8-10-21(27-20)22-6-3-11-34-22)12-30-13-16(28-29-30)14-31-24(32)17-4-1-2-5-18(17)25(31)33/h1-6,8,10-11,13H,7,9,12,14H2
InChIKeyXFLCOSYACJEXCA-UHFFFAOYSA-N
XLogP4.79
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione (CID 155514748) is 2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1.
What is the InChIKey of 2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is XFLCOSYACJEXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O2S/c26-23-15(7-9-20-19(23)8-10-21(27-20)22-6-3-11-34-22)12-30-13-16(28-29-30)14-31-24(32)17-4-1-2-5-18(17)25(31)33/h1-6,8,10-11,13H,7,9,12,14H2.
What are the key properties of 2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 487.97 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 155514748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).