4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid

C15H16FNO2S — CID 80728060

IUPAC4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCN(Cc1cc(C(=O)O)sc1C)c1cccc(F)c1
InChIInChI=1S/C15H16FNO2S/c1-3-17(13-6-4-5-12(16)8-13)9-11-7-14(15(18)19)20-10(11)2/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyTZTZRWCADHFVBU-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.92
Rot. Bonds5

About 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80728060) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80728060
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCN(Cc1cc(C(=O)O)sc1C)c1cccc(F)c1
InChIInChI=1S/C15H16FNO2S/c1-3-17(13-6-4-5-12(16)8-13)9-11-7-14(15(18)19)20-10(11)2/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyTZTZRWCADHFVBU-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid (CID 80728060) is 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid is CCN(Cc1cc(C(=O)O)sc1C)c1cccc(F)c1.
What is the InChIKey of 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is TZTZRWCADHFVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-3-17(13-6-4-5-12(16)8-13)9-11-7-14(15(18)19)20-10(11)2/h4-8H,3,9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80728060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).