ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate

C15H11FN2O3S — CID 58739134

IUPACethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate
SMILESCCOC(=O)c1n[nH]c(=O)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C15H11FN2O3S/c1-2-21-15(20)12-13-10(14(19)18-17-12)7-11(22-13)8-3-5-9(16)6-4-8/h3-7H,2H2,1H3,(H,18,19)
InChIKeyMNMCAIXGVBRNQT-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate

ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate (PubChem CID 58739134) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate
PubChem CID58739134
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Nameethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate
SMILESCCOC(=O)c1n[nH]c(=O)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C15H11FN2O3S/c1-2-21-15(20)12-13-10(14(19)18-17-12)7-11(22-13)8-3-5-9(16)6-4-8/h3-7H,2H2,1H3,(H,18,19)
InChIKeyMNMCAIXGVBRNQT-UHFFFAOYSA-N
XLogP2.97
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 5-fluoro-2-(4-fluorophenyl)pyridine-4-carboxylate
CID 156896155
ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane
CID 123201108
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate
CID 69402118
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
ethyl 4-oxo-6-phenyl-3H-thieno[3,2-d]pyrimidine-2-carboxylate
CID 135518168
diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
CID 102149888
ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate
CID 8767570
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
CID 175491386
ethyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
CID 46235778

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate (CID 58739134) is ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate is CCOC(=O)c1n[nH]c(=O)c2cc(-c3ccc(F)cc3)sc12.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate?
The InChIKey is MNMCAIXGVBRNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-2-21-15(20)12-13-10(14(19)18-17-12)7-11(22-13)8-3-5-9(16)6-4-8/h3-7H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate?
ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate is sourced from PubChem (CID 58739134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).