5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid

C13H9F2NO4S — CID 63941208

IUPAC5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)o1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H9F2NO4S/c14-7-3-8(15)5-9(4-7)16-11(17)6-21-12-2-1-10(20-12)13(18)19/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyIGQAWCSEXKRRJU-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.99
Rot. Bonds5

About 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid

5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid (PubChem CID 63941208) has the molecular formula C13H9F2NO4S and a molecular weight of 313.28 g/mol. Its IUPAC name is 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
PubChem CID63941208
Molecular FormulaC13H9F2NO4S
Molecular Weight313.28 g/mol
Exact Mass313.02
IUPAC Name5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)o1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H9F2NO4S/c14-7-3-8(15)5-9(4-7)16-11(17)6-21-12-2-1-10(20-12)13(18)19/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyIGQAWCSEXKRRJU-UHFFFAOYSA-N
XLogP2.99
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941385
5-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylfuran-2-carboxylic acid
CID 63943347
4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79132690
N-(3,5-difluorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 36553979
5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
CID 66044939
2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43241622
N-(3,5-difluorophenyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 35042477
[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate
CID 65211621
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
CID 78824827
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(3,5-difluorophenyl)acetamide
CID 47015745
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193
5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
CID 28896163

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid (CID 63941208) is 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid is O=C(CSc1ccc(C(=O)O)o1)Nc1cc(F)cc(F)c1.
What is the InChIKey of 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The InChIKey is IGQAWCSEXKRRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO4S/c14-7-3-8(15)5-9(4-7)16-11(17)6-21-12-2-1-10(20-12)13(18)19/h1-5H,6H2,(H,16,17)(H,18,19).
What are the key properties of 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63941208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).