5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid

C14H12FNO3S2 — CID 43359635

IUPAC5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSCc1cccs1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H12FNO3S2/c15-9-3-4-12(11(6-9)14(18)19)16-13(17)8-20-7-10-2-1-5-21-10/h1-6H,7-8H2,(H,16,17)(H,18,19)
InChIKeyCTWOHKYPQYLKHR-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.46
Rot. Bonds6

About 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid

5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 43359635) has the molecular formula C14H12FNO3S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid
PubChem CID43359635
Molecular FormulaC14H12FNO3S2
Molecular Weight325.39 g/mol
Exact Mass325.02
IUPAC Name5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSCc1cccs1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H12FNO3S2/c15-9-3-4-12(11(6-9)14(18)19)16-13(17)8-20-7-10-2-1-5-21-10/h1-6H,7-8H2,(H,16,17)(H,18,19)
InChIKeyCTWOHKYPQYLKHR-UHFFFAOYSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluoro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8639932
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43358114
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid
CID 104740347
N-(4-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8569586
2-(thiophen-2-ylmethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3378077
5-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474533
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
N-(3-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8574853
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506058
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506061
5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 61405950

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid (CID 43359635) is 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid is O=C(CSCc1cccs1)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is CTWOHKYPQYLKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S2/c15-9-3-4-12(11(6-9)14(18)19)16-13(17)8-20-7-10-2-1-5-21-10/h1-6H,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid?
5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 325.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 43359635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).