2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

C12H11ClN2O3S — CID 55168715

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(CC(=O)c2ccc(Cl)s2)[nH]c1=O
InChIInChI=1S/C12H11ClN2O3S/c1-6-7(2)12(18)15(14-11(6)17)5-8(16)9-3-4-10(13)19-9/h3-4H,5H2,1-2H3,(H,14,17)
InChIKeyZIEDJAMZEKGNHB-UHFFFAOYSA-N
MW298.75 g/mol
LogP1.75
Rot. Bonds3

About 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (PubChem CID 55168715) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
PubChem CID55168715
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(CC(=O)c2ccc(Cl)s2)[nH]c1=O
InChIInChI=1S/C12H11ClN2O3S/c1-6-7(2)12(18)15(14-11(6)17)5-8(16)9-3-4-10(13)19-9/h3-4H,5H2,1-2H3,(H,14,17)
InChIKeyZIEDJAMZEKGNHB-UHFFFAOYSA-N
XLogP1.75
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (CID 55168715) is 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is Cc1c(C)c(=O)n(CC(=O)c2ccc(Cl)s2)[nH]c1=O.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The InChIKey is ZIEDJAMZEKGNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-6-7(2)12(18)15(14-11(6)17)5-8(16)9-3-4-10(13)19-9/h3-4H,5H2,1-2H3,(H,14,17).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione has a molecular weight of 298.75 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 55168715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).