methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate

C13H14N2O3S — CID 106522809

IUPACmethyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1n[nH]c(=O)c(C)c1C
InChIInChI=1S/C13H14N2O3S/c1-6-5-19-11(13(17)18-4)9(6)10-7(2)8(3)12(16)15-14-10/h5H,1-4H3,(H,15,16)
InChIKeyQYABWTNSIBNLDK-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.21
Rot. Bonds2

About methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate

methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate (PubChem CID 106522809) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate
PubChem CID106522809
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1n[nH]c(=O)c(C)c1C
InChIInChI=1S/C13H14N2O3S/c1-6-5-19-11(13(17)18-4)9(6)10-7(2)8(3)12(16)15-14-10/h5H,1-4H3,(H,15,16)
InChIKeyQYABWTNSIBNLDK-UHFFFAOYSA-N
XLogP2.21
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate
CID 106522803
methyl 3-(6-chloro-5-methylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173159
methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173186
methyl 4-methyl-3-(2-sulfanylidene-1H-pyrazin-3-yl)thiophene-2-carboxylate
CID 106522822
methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
methyl 3-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
CID 106522778
methyl 4-methyl-3-(6-sulfanylidene-1H-pyrazin-2-yl)thiophene-2-carboxylate
CID 106522793
methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
CID 107514017
methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
CID 106522819
3-(3,5-dimethoxyphenyl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106519195
methyl 3-(furan-3-yl)-4-methylthiophene-2-carboxylate
CID 103172987
methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate
CID 106463173

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate (CID 106522809) is methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1-c1n[nH]c(=O)c(C)c1C.
What is the InChIKey of methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate?
The InChIKey is QYABWTNSIBNLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-6-5-19-11(13(17)18-4)9(6)10-7(2)8(3)12(16)15-14-10/h5H,1-4H3,(H,15,16).
What are the key properties of methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate?
methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 106522809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).