5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C20H20N4O3S — CID 69456996

IUPAC5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CO)c3ccc(-c4ccc(CN5CCOCC5)s4)cc3n12
InChIInChI=1S/C20H20N4O3S/c25-12-14-10-19-21-22-20(26)24(19)17-9-13(1-3-16(14)17)18-4-2-15(28-18)11-23-5-7-27-8-6-23/h1-4,9-10,25H,5-8,11-12H2,(H,22,26)
InChIKeyQWUWQVVVEFCQOH-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.23
Rot. Bonds4

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

5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69456996) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69456996
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CO)c3ccc(-c4ccc(CN5CCOCC5)s4)cc3n12
InChIInChI=1S/C20H20N4O3S/c25-12-14-10-19-21-22-20(26)24(19)17-9-13(1-3-16(14)17)18-4-2-15(28-18)11-23-5-7-27-8-6-23/h1-4,9-10,25H,5-8,11-12H2,(H,22,26)
InChIKeyQWUWQVVVEFCQOH-UHFFFAOYSA-N
XLogP2.23
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69456996) is 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is O=c1[nH]nc2cc(CO)c3ccc(-c4ccc(CN5CCOCC5)s4)cc3n12.
What is the InChIKey of 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is QWUWQVVVEFCQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-12-14-10-19-21-22-20(26)24(19)17-9-13(1-3-16(14)17)18-4-2-15(28-18)11-23-5-7-27-8-6-23/h1-4,9-10,25H,5-8,11-12H2,(H,22,26).
What are the key properties of 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 396.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69456996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).