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

C17H23N3O3S2 — CID 16671533

IUPAC2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCCCS(=O)(=O)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C17H23N3O3S2/c1-2-11-25(22,23)19-9-3-5-14(12-19)13-20-17(21)8-7-15(18-20)16-6-4-10-24-16/h4,6-8,10,14H,2-3,5,9,11-13H2,1H3/t14-/m1/s1
InChIKeyRTRIAXBKNUBVRF-CQSZACIVSA-N
MW381.52 g/mol
LogP2.42
Rot. Bonds6

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

2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16671533) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16671533
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCCCS(=O)(=O)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C17H23N3O3S2/c1-2-11-25(22,23)19-9-3-5-14(12-19)13-20-17(21)8-7-15(18-20)16-6-4-10-24-16/h4,6-8,10,14H,2-3,5,9,11-13H2,1H3/t14-/m1/s1
InChIKeyRTRIAXBKNUBVRF-CQSZACIVSA-N
XLogP2.42
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 16671533) is 2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is CCCS(=O)(=O)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1.
What is the InChIKey of 2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is RTRIAXBKNUBVRF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-2-11-25(22,23)19-9-3-5-14(12-19)13-20-17(21)8-7-15(18-20)16-6-4-10-24-16/h4,6-8,10,14H,2-3,5,9,11-13H2,1H3/t14-/m1/s1.
What are the key properties of 2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 381.52 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16671533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).