2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one

C12H12N2O2S — CID 55127016

IUPAC2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one
SMILESCCc1ccc(C(=O)Cn2ncccc2=O)s1
InChIInChI=1S/C12H12N2O2S/c1-2-9-5-6-11(17-9)10(15)8-14-12(16)4-3-7-13-14/h3-7H,2,8H2,1H3
InChIKeyXVSYXCJZACYQOP-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.75
Rot. Bonds4

About 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one

2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one (PubChem CID 55127016) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one
PubChem CID55127016
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one
SMILESCCc1ccc(C(=O)Cn2ncccc2=O)s1
InChIInChI=1S/C12H12N2O2S/c1-2-9-5-6-11(17-9)10(15)8-14-12(16)4-3-7-13-14/h3-7H,2,8H2,1H3
InChIKeyXVSYXCJZACYQOP-UHFFFAOYSA-N
XLogP1.75
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one (CID 55127016) is 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one is CCc1ccc(C(=O)Cn2ncccc2=O)s1.
What is the InChIKey of 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one?
The InChIKey is XVSYXCJZACYQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-9-5-6-11(17-9)10(15)8-14-12(16)4-3-7-13-14/h3-7H,2,8H2,1H3.
What are the key properties of 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one?
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one has a molecular weight of 248.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 55127016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).