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

C14H16FNO3S — CID 103254178

IUPAC4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(O)CCNCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C14H16FNO3S/c1-8(17)5-6-16-7-9-12-10(15)3-2-4-11(12)20-13(9)14(18)19/h2-4,8,16-17H,5-7H2,1H3,(H,18,19)
InChIKeyUNXGICUGDUREDQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.60
Rot. Bonds6

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

4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103254178) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103254178
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(O)CCNCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C14H16FNO3S/c1-8(17)5-6-16-7-9-12-10(15)3-2-4-11(12)20-13(9)14(18)19/h2-4,8,16-17H,5-7H2,1H3,(H,18,19)
InChIKeyUNXGICUGDUREDQ-UHFFFAOYSA-N
XLogP2.60
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[(3-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253882
3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103262438
4-fluoro-3-[(3-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230427
3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103255089
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
(2S)-4-[(2,6-difluorophenyl)methylamino]butan-2-ol
CID 96500088
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-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 107746401
methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate
CID 111488335

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid (CID 103254178) is 4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid is CC(O)CCNCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is UNXGICUGDUREDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-8(17)5-6-16-7-9-12-10(15)3-2-4-11(12)20-13(9)14(18)19/h2-4,8,16-17H,5-7H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103254178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).