ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate

C16H20N2O4S — CID 54693622

IUPACethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate
SMILESCCCC(C)n1nc(-c2cccs2)c(O)c(C(=O)OCC)c1=O
InChIInChI=1S/C16H20N2O4S/c1-4-7-10(3)18-15(20)12(16(21)22-5-2)14(19)13(17-18)11-8-6-9-23-11/h6,8-10,19H,4-5,7H2,1-3H3
InChIKeyDYYOVMRQFSZVAE-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.22
Rot. Bonds6

About ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate

ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate (PubChem CID 54693622) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate
PubChem CID54693622
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate
SMILESCCCC(C)n1nc(-c2cccs2)c(O)c(C(=O)OCC)c1=O
InChIInChI=1S/C16H20N2O4S/c1-4-7-10(3)18-15(20)12(16(21)22-5-2)14(19)13(17-18)11-8-6-9-23-11/h6,8-10,19H,4-5,7H2,1-3H3
InChIKeyDYYOVMRQFSZVAE-UHFFFAOYSA-N
XLogP3.22
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate?
The IUPAC name of ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate (CID 54693622) is ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate is CCCC(C)n1nc(-c2cccs2)c(O)c(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate?
The InChIKey is DYYOVMRQFSZVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-4-7-10(3)18-15(20)12(16(21)22-5-2)14(19)13(17-18)11-8-6-9-23-11/h6,8-10,19H,4-5,7H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate?
ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate is sourced from PubChem (CID 54693622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).