methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate

C20H19FN4O3S — CID 118725886

IUPACmethyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
InChIInChI=1S/C20H19FN4O3S/c1-12(26)23-16-10-14(8-9-22-16)19-18(13-4-6-15(21)7-5-13)24-20(25(19)2)29-11-17(27)28-3/h4-10H,11H2,1-3H3,(H,22,23,26)
InChIKeyWBOHIDITFNXQBL-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate

methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate (PubChem CID 118725886) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate
PubChem CID118725886
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Namemethyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
InChIInChI=1S/C20H19FN4O3S/c1-12(26)23-16-10-14(8-9-22-16)19-18(13-4-6-15(21)7-5-13)24-20(25(19)2)29-11-17(27)28-3/h4-10H,11H2,1-3H3,(H,22,23,26)
InChIKeyWBOHIDITFNXQBL-UHFFFAOYSA-N
XLogP3.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate (CID 118725886) is methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate is COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C.
What is the InChIKey of methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate?
The InChIKey is WBOHIDITFNXQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-12(26)23-16-10-14(8-9-22-16)19-18(13-4-6-15(21)7-5-13)24-20(25(19)2)29-11-17(27)28-3/h4-10H,11H2,1-3H3,(H,22,23,26).
What are the key properties of methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate?
methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate has a molecular weight of 414.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 118725886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).