5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid

C11H12N2O3S — CID 66154320

IUPAC5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESCCn1cncc1CSc1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N2O3S/c1-2-13-7-12-5-8(13)6-17-10-4-3-9(16-10)11(14)15/h3-5,7H,2,6H2,1H3,(H,14,15)
InChIKeyBUWIFVPXYZUQHW-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.49
Rot. Bonds5

About 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid

5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid (PubChem CID 66154320) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
PubChem CID66154320
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESCCn1cncc1CSc1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N2O3S/c1-2-13-7-12-5-8(13)6-17-10-4-3-9(16-10)11(14)15/h3-5,7H,2,6H2,1H3,(H,14,15)
InChIKeyBUWIFVPXYZUQHW-UHFFFAOYSA-N
XLogP2.49
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
CID 66155210
2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81230982
5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
CID 66044939
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid
CID 63942166
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline
CID 82841475
5-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]furan-2-carboxylic acid
CID 63942564
5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 82918314
5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941810
5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942563
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid (CID 66154320) is 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid is CCn1cncc1CSc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
The InChIKey is BUWIFVPXYZUQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-2-13-7-12-5-8(13)6-17-10-4-3-9(16-10)11(14)15/h3-5,7H,2,6H2,1H3,(H,14,15).
What are the key properties of 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 66154320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).