2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid

C15H20N2O3S — CID 81345223

IUPAC2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1C(C)c1cc(C)oc1C
InChIInChI=1S/C15H20N2O3S/c1-5-12-7-16-15(21-8-14(18)19)17(12)10(3)13-6-9(2)20-11(13)4/h6-7,10H,5,8H2,1-4H3,(H,18,19)
InChIKeyXDLFJECYCFZZKY-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.44
Rot. Bonds6

About 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid

2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81345223) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
PubChem CID81345223
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1C(C)c1cc(C)oc1C
InChIInChI=1S/C15H20N2O3S/c1-5-12-7-16-15(21-8-14(18)19)17(12)10(3)13-6-9(2)20-11(13)4/h6-7,10H,5,8H2,1-4H3,(H,18,19)
InChIKeyXDLFJECYCFZZKY-UHFFFAOYSA-N
XLogP3.44
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337058
2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336396
2-[1-(1-cyclopentylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81343968
2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106389458
2-[5-ethyl-1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 81345387
2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337566
2-[5-ethyl-1-(1-thiophen-3-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336894
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863206
2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 106376072
2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336568
2-[5-ethyl-1-(1-propan-2-ylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81337587

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid (CID 81345223) is 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1C(C)c1cc(C)oc1C.
What is the InChIKey of 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is XDLFJECYCFZZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-5-12-7-16-15(21-8-14(18)19)17(12)10(3)13-6-9(2)20-11(13)4/h6-7,10H,5,8H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81345223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).