methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate

C20H20N2O3S — CID 8699335

IUPACmethyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc(-c3cc(C)c(C)cc3C)nn2)o1
InChIInChI=1S/C20H20N2O3S/c1-12-9-14(3)16(10-13(12)2)17-6-8-19(22-21-17)26-11-15-5-7-18(25-15)20(23)24-4/h5-10H,11H2,1-4H3
InChIKeyBKNYOZDQBVKYLY-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.74
Rot. Bonds5

About methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 8699335) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID8699335
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Namemethyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc(-c3cc(C)c(C)cc3C)nn2)o1
InChIInChI=1S/C20H20N2O3S/c1-12-9-14(3)16(10-13(12)2)17-6-8-19(22-21-17)26-11-15-5-7-18(25-15)20(23)24-4/h5-10H,11H2,1-4H3
InChIKeyBKNYOZDQBVKYLY-UHFFFAOYSA-N
XLogP4.74
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2098683
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
N-(4-acetamidophenyl)-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7673100
N-(3,4-dichlorophenyl)-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936797
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
CID 21060435
N-(4-fluorophenyl)-5-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide
CID 6402607
N-[[(2R)-oxolan-2-yl]methyl]-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7673113
methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741349
methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate
CID 8009783
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 8699335) is methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ccc(-c3cc(C)c(C)cc3C)nn2)o1.
What is the InChIKey of methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is BKNYOZDQBVKYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-9-14(3)16(10-13(12)2)17-6-8-19(22-21-17)26-11-15-5-7-18(25-15)20(23)24-4/h5-10H,11H2,1-4H3.
What are the key properties of methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 8699335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).