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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Related Compounds

ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate
CID 54693621
ethyl 5-methyl-4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 61385398
ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2816186
3-amino-5-chlorothiophene-2-sulfonamide;4-(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one;N-(5-chloro-2-sulfamoylthiophen-3-yl)-5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazine-4-carboxamide;ethyl 5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazine-4-carboxylate
CID 158390121
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754
ethyl (2R)-2-[(3-thiophen-2-yl-1,2-oxazole-5-carbonyl)amino]propanoate
CID 51496478
ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 132554839
ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645488
methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate
CID 82360625
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
ethyl 2,4-dimethyl-5-[(2S)-2-(5-thiophen-2-yltetrazol-2-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 9401934
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255

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).