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

C18H21N3O2S — CID 16671160

IUPAC2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(C1CCC1)N1CCC[C@H]1Cn1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C18H21N3O2S/c22-17-9-8-15(16-7-3-11-24-16)19-21(17)12-14-6-2-10-20(14)18(23)13-4-1-5-13/h3,7-9,11,13-14H,1-2,4-6,10,12H2/t14-/m0/s1
InChIKeyYHTYRPDXGBZIIQ-AWEZNQCLSA-N
MW343.45 g/mol
LogP2.76
Rot. Bonds4

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

2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16671160) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16671160
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(C1CCC1)N1CCC[C@H]1Cn1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C18H21N3O2S/c22-17-9-8-15(16-7-3-11-24-16)19-21(17)12-14-6-2-10-20(14)18(23)13-4-1-5-13/h3,7-9,11,13-14H,1-2,4-6,10,12H2/t14-/m0/s1
InChIKeyYHTYRPDXGBZIIQ-AWEZNQCLSA-N
XLogP2.76
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 16671160) is 2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is O=C(C1CCC1)N1CCC[C@H]1Cn1nc(-c2cccs2)ccc1=O.
What is the InChIKey of 2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is YHTYRPDXGBZIIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17-9-8-15(16-7-3-11-24-16)19-21(17)12-14-6-2-10-20(14)18(23)13-4-1-5-13/h3,7-9,11,13-14H,1-2,4-6,10,12H2/t14-/m0/s1.
What are the key properties of 2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 343.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16671160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).