4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid

C15H12FNO2S2 — CID 103237394

IUPAC4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CNCc1cccs1
InChIInChI=1S/C15H12FNO2S2/c16-11-4-1-5-12-13(11)10(14(21-12)15(18)19)8-17-7-9-3-2-6-20-9/h1-6,17H,7-8H2,(H,18,19)
InChIKeyBAXBKRRYHUISEJ-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.09
Rot. Bonds5

About 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid

4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103237394) has the molecular formula C15H12FNO2S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103237394
Molecular FormulaC15H12FNO2S2
Molecular Weight321.40 g/mol
Exact Mass321.03
IUPAC Name4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CNCc1cccs1
InChIInChI=1S/C15H12FNO2S2/c16-11-4-1-5-12-13(11)10(14(21-12)15(18)19)8-17-7-9-3-2-6-20-9/h1-6,17H,7-8H2,(H,18,19)
InChIKeyBAXBKRRYHUISEJ-UHFFFAOYSA-N
XLogP4.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103254178
4-fluoro-3-[[(3-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253882
3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103255089
4-fluoro-3-[(3-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230427
4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103264833
3-[(1-cyclobutylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103268278
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine
CID 4716146
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43132069
4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61304368
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43374115

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid (CID 103237394) is 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(F)c2c1CNCc1cccs1.
What is the InChIKey of 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is BAXBKRRYHUISEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S2/c16-11-4-1-5-12-13(11)10(14(21-12)15(18)19)8-17-7-9-3-2-6-20-9/h1-6,17H,7-8H2,(H,18,19).
What are the key properties of 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103237394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).