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

C12H12N2O3S — CID 66155210

IUPAC5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2cncn2C2CC2)o1
InChIInChI=1S/C12H12N2O3S/c15-12(16)10-3-4-11(17-10)18-6-9-5-13-7-14(9)8-1-2-8/h3-5,7-8H,1-2,6H2,(H,15,16)
InChIKeyFHFYRNBHJJLKBE-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.80
Rot. Bonds5

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

5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid (PubChem CID 66155210) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
PubChem CID66155210
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2cncn2C2CC2)o1
InChIInChI=1S/C12H12N2O3S/c15-12(16)10-3-4-11(17-10)18-6-9-5-13-7-14(9)8-1-2-8/h3-5,7-8H,1-2,6H2,(H,15,16)
InChIKeyFHFYRNBHJJLKBE-UHFFFAOYSA-N
XLogP2.80
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
CID 66154320
1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
CID 66148431
4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline
CID 66153681
3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol
CID 104590592
2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline
CID 79143950
4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline
CID 66153688
3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid
CID 66153490
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 66162946
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid
CID 63942166
1-[(3-cyclopropylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 66140474
N-[(3-cyclopropylimidazol-4-yl)methyl]-4-[(dimethylamino)methyl]benzamide
CID 119071961

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid (CID 66155210) is 5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(SCc2cncn2C2CC2)o1.
What is the InChIKey of 5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
The InChIKey is FHFYRNBHJJLKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-12(16)10-3-4-11(17-10)18-6-9-5-13-7-14(9)8-1-2-8/h3-5,7-8H,1-2,6H2,(H,15,16).
What are the key properties of 5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 66155210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).