3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid

C13H9F2NO3S2 — CID 43171763

IUPAC3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(CSc1ccc(F)cc1F)Nc1ccsc1C(=O)O
InChIInChI=1S/C13H9F2NO3S2/c14-7-1-2-10(8(15)5-7)21-6-11(17)16-9-3-4-20-12(9)13(18)19/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyBMGCWJOFOZOFIM-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.46
Rot. Bonds5

About 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid

3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43171763) has the molecular formula C13H9F2NO3S2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid
PubChem CID43171763
Molecular FormulaC13H9F2NO3S2
Molecular Weight329.35 g/mol
Exact Mass329.00
IUPAC Name3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(CSc1ccc(F)cc1F)Nc1ccsc1C(=O)O
InChIInChI=1S/C13H9F2NO3S2/c14-7-1-2-10(8(15)5-7)21-6-11(17)16-9-3-4-20-12(9)13(18)19/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyBMGCWJOFOZOFIM-UHFFFAOYSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminophenyl)-2-(2,4-difluorophenyl)sulfanylacetamide
CID 43345463
3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylic acid
CID 43214101
3-[(2,4-difluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 16776930
N-(3-acetamido-2-methylphenyl)-2-(2,4-difluorophenyl)sulfanylacetamide
CID 24673641
2-(2,4-difluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 9046262
2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
N-cyclopropyl-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]benzamide
CID 9046628
2-(2,4-difluorophenyl)sulfanyl-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 27640834
N-(2-amino-4-fluorophenyl)-2-(2,5-difluorophenyl)sulfanylacetamide
CID 43519004
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920
2-(2,4-difluorophenyl)sulfanylacetate
CID 7129456

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid (CID 43171763) is 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid is O=C(CSc1ccc(F)cc1F)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is BMGCWJOFOZOFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3S2/c14-7-1-2-10(8(15)5-7)21-6-11(17)16-9-3-4-20-12(9)13(18)19/h1-5H,6H2,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid?
3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43171763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).