4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C13H9F2NO3S2 — CID 79132690

IUPAC4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(CSc1csc(C(=O)O)c1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H9F2NO3S2/c14-7-1-8(15)3-9(2-7)16-12(17)6-20-10-4-11(13(18)19)21-5-10/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyXNYLVGAPUBIJFQ-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.46
Rot. Bonds5

About 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79132690) has the molecular formula C13H9F2NO3S2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79132690
Molecular FormulaC13H9F2NO3S2
Molecular Weight329.35 g/mol
Exact Mass329.00
IUPAC Name4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(CSc1csc(C(=O)O)c1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H9F2NO3S2/c14-7-1-8(15)3-9(2-7)16-12(17)6-20-10-4-11(13(18)19)21-5-10/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyXNYLVGAPUBIJFQ-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

4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79132015
4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79139663
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79131790
N-(3,5-difluorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 36553979
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
CID 79149518
4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79132461
5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941208
N-(4-fluorophenyl)-2-phenylsulfanylacetamide
CID 532041
N-(3,5-difluorophenyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 35042477
2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43241622
4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 103046320
4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
CID 79149602

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79132690) is 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is O=C(CSc1csc(C(=O)O)c1)Nc1cc(F)cc(F)c1.
What is the InChIKey of 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is XNYLVGAPUBIJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3S2/c14-7-1-8(15)3-9(2-7)16-12(17)6-20-10-4-11(13(18)19)21-5-10/h1-5H,6H2,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-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 4-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79132690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).