5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C19H20N4O2S — CID 58902659

IUPAC5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN(C)CCOCc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C19H20N4O2S/c1-22(2)6-7-25-11-15-10-18-20-21-19(24)23(18)17-9-13(3-4-16(15)17)14-5-8-26-12-14/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,21,24)
InChIKeyOEPVUYDYKFJWAU-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.98
Rot. Bonds6

About 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 58902659) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID58902659
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCN(C)CCOCc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C19H20N4O2S/c1-22(2)6-7-25-11-15-10-18-20-21-19(24)23(18)17-9-13(3-4-16(15)17)14-5-8-26-12-14/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,21,24)
InChIKeyOEPVUYDYKFJWAU-UHFFFAOYSA-N
XLogP2.98
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 58902659) is 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CN(C)CCOCc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12.
What is the InChIKey of 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is OEPVUYDYKFJWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-22(2)6-7-25-11-15-10-18-20-21-19(24)23(18)17-9-13(3-4-16(15)17)14-5-8-26-12-14/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,21,24).
What are the key properties of 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 368.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxymethyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 58902659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).