methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

C20H20FN3O4S — CID 34485093

IUPACmethyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cnc(SC)n2-c2ccc(F)cc2)oc1C
InChIInChI=1S/C20H20FN3O4S/c1-12-16(19(26)27-3)9-15(28-12)11-23(2)18(25)17-10-22-20(29-4)24(17)14-7-5-13(21)6-8-14/h5-10H,11H2,1-4H3
InChIKeyLMFWZBBAUPUVIW-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.69
Rot. Bonds6

About methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 34485093) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID34485093
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Namemethyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cnc(SC)n2-c2ccc(F)cc2)oc1C
InChIInChI=1S/C20H20FN3O4S/c1-12-16(19(26)27-3)9-15(28-12)11-23(2)18(25)17-10-22-20(29-4)24(17)14-7-5-13(21)6-8-14/h5-10H,11H2,1-4H3
InChIKeyLMFWZBBAUPUVIW-UHFFFAOYSA-N
XLogP3.69
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 34485093) is methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)c2cnc(SC)n2-c2ccc(F)cc2)oc1C.
What is the InChIKey of methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is LMFWZBBAUPUVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-12-16(19(26)27-3)9-15(28-12)11-23(2)18(25)17-10-22-20(29-4)24(17)14-7-5-13(21)6-8-14/h5-10H,11H2,1-4H3.
What are the key properties of methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 34485093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).