methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate

C13H16N2O4S — CID 66149831

IUPACmethyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2ncc(CO)n2C)cc1C
InChIInChI=1S/C13H16N2O4S/c1-8-4-10(19-11(8)12(17)18-3)7-20-13-14-5-9(6-16)15(13)2/h4-5,16H,6-7H2,1-3H3
InChIKeyNYXHICPVGLEIJA-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.89
Rot. Bonds5

About methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate

methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate (PubChem CID 66149831) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
PubChem CID66149831
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2ncc(CO)n2C)cc1C
InChIInChI=1S/C13H16N2O4S/c1-8-4-10(19-11(8)12(17)18-3)7-20-13-14-5-9(6-16)15(13)2/h4-5,16H,6-7H2,1-3H3
InChIKeyNYXHICPVGLEIJA-UHFFFAOYSA-N
XLogP1.89
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate (CID 66149831) is methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CSc2ncc(CO)n2C)cc1C.
What is the InChIKey of methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate?
The InChIKey is NYXHICPVGLEIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8-4-10(19-11(8)12(17)18-3)7-20-13-14-5-9(6-16)15(13)2/h4-5,16H,6-7H2,1-3H3.
What are the key properties of methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate?
methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 66149831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).