3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid

C20H15FN2O2S2 — CID 155279904

IUPAC3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1SNc1cc(C#N)ccc1-c1ccc(F)s1
InChIInChI=1S/C20H15FN2O2S2/c1-2-13-4-5-14(20(24)25)10-18(13)27-23-16-9-12(11-22)3-6-15(16)17-7-8-19(21)26-17/h3-10,23H,2H2,1H3,(H,24,25)
InChIKeyXKIIWKXQQLHRFK-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.81
Rot. Bonds6

About 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid

3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid (PubChem CID 155279904) has the molecular formula C20H15FN2O2S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid
PubChem CID155279904
Molecular FormulaC20H15FN2O2S2
Molecular Weight398.48 g/mol
Exact Mass398.06
IUPAC Name3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1SNc1cc(C#N)ccc1-c1ccc(F)s1
InChIInChI=1S/C20H15FN2O2S2/c1-2-13-4-5-14(20(24)25)10-18(13)27-23-16-9-12(11-22)3-6-15(16)17-7-8-19(21)26-17/h3-10,23H,2H2,1H3,(H,24,25)
InChIKeyXKIIWKXQQLHRFK-UHFFFAOYSA-N
XLogP5.81
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155271386
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279894
3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279901
4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid
CID 155279870
methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid
CID 155280022
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid
CID 155271519
3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
CID 82805234
3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279907
4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
CID 107690131

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid?
The IUPAC name of 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid (CID 155279904) is 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid.
What is the SMILES notation for 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid?
The canonical SMILES for 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1SNc1cc(C#N)ccc1-c1ccc(F)s1.
What is the InChIKey of 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid?
The InChIKey is XKIIWKXQQLHRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2S2/c1-2-13-4-5-14(20(24)25)10-18(13)27-23-16-9-12(11-22)3-6-15(16)17-7-8-19(21)26-17/h3-10,23H,2H2,1H3,(H,24,25).
What are the key properties of 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid?
3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid has a molecular weight of 398.48 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid is sourced from PubChem (CID 155279904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).