2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C16H21N3O3S2 — CID 16671532

IUPAC2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCCS(=O)(=O)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C16H21N3O3S2/c1-2-24(21,22)18-9-3-5-13(11-18)12-19-16(20)8-7-14(17-19)15-6-4-10-23-15/h4,6-8,10,13H,2-3,5,9,11-12H2,1H3/t13-/m1/s1
InChIKeyMAHZVWRYBCZIKG-CYBMUJFWSA-N
MW367.50 g/mol
LogP2.03
Rot. Bonds5

About 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16671532) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16671532
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCCS(=O)(=O)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C16H21N3O3S2/c1-2-24(21,22)18-9-3-5-13(11-18)12-19-16(20)8-7-14(17-19)15-6-4-10-23-15/h4,6-8,10,13H,2-3,5,9,11-12H2,1H3/t13-/m1/s1
InChIKeyMAHZVWRYBCZIKG-CYBMUJFWSA-N
XLogP2.03
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 16671532) is 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is CCS(=O)(=O)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1.
What is the InChIKey of 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is MAHZVWRYBCZIKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-2-24(21,22)18-9-3-5-13(11-18)12-19-16(20)8-7-14(17-19)15-6-4-10-23-15/h4,6-8,10,13H,2-3,5,9,11-12H2,1H3/t13-/m1/s1.
What are the key properties of 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 367.50 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16671532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).