2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one

C16H19N3O2S — CID 52897462

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(Cn1nc(-c2cccs2)ccc1=O)N1CCCCCC1
InChIInChI=1S/C16H19N3O2S/c20-15-8-7-13(14-6-5-11-22-14)17-19(15)12-16(21)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10,12H2
InChIKeySKJQDAGBRPQCOU-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.37
Rot. Bonds3

About 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one

2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 52897462) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID52897462
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(Cn1nc(-c2cccs2)ccc1=O)N1CCCCCC1
InChIInChI=1S/C16H19N3O2S/c20-15-8-7-13(14-6-5-11-22-14)17-19(15)12-16(21)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10,12H2
InChIKeySKJQDAGBRPQCOU-UHFFFAOYSA-N
XLogP2.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one (CID 52897462) is 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one is O=C(Cn1nc(-c2cccs2)ccc1=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is SKJQDAGBRPQCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-15-8-7-13(14-6-5-11-22-14)17-19(15)12-16(21)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10,12H2.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 317.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 52897462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).