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

C15H16FNO2S — CID 103255089

IUPAC3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CNCCC1CC1
InChIInChI=1S/C15H16FNO2S/c16-11-2-1-3-12-13(11)10(14(20-12)15(18)19)8-17-7-6-9-4-5-9/h1-3,9,17H,4-8H2,(H,18,19)
InChIKeyKWCFJDDELITHOI-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.63
Rot. Bonds6

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

3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 103255089) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID103255089
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CNCCC1CC1
InChIInChI=1S/C15H16FNO2S/c16-11-2-1-3-12-13(11)10(14(20-12)15(18)19)8-17-7-6-9-4-5-9/h1-3,9,17H,4-8H2,(H,18,19)
InChIKeyKWCFJDDELITHOI-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103262438
4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103254178
3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103234666
4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103237394
3-[(1-cyclobutylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103268278
4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103264833
4-fluoro-3-[[(3-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253882
4-fluoro-3-[(3-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230427
3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 106206522
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43132069
4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 63684316
N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 106205849

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 103255089) is 3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(F)c2c1CNCCC1CC1.
What is the InChIKey of 3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is KWCFJDDELITHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c16-11-2-1-3-12-13(11)10(14(20-12)15(18)19)8-17-7-6-9-4-5-9/h1-3,9,17H,4-8H2,(H,18,19).
What are the key properties of 3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103255089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).