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

C15H18FNO3S — CID 103234666

IUPAC3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOCCCNCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H18FNO3S/c1-2-20-8-4-7-17-9-10-13-11(16)5-3-6-12(13)21-14(10)15(18)19/h3,5-6,17H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyQSRZJGLXOJCXJO-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.25
Rot. Bonds8

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

3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 103234666) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID103234666
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOCCCNCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H18FNO3S/c1-2-20-8-4-7-17-9-10-13-11(16)5-3-6-12(13)21-14(10)15(18)19/h3,5-6,17H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyQSRZJGLXOJCXJO-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
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-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103254178
3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103255089
3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103262438
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-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 63684316
4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103237394
4-fluoro-3-[(3-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230427
N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
CID 78867841
3-[(1-cyclobutylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103268278
3,4-dichloro-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 35561731
4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61304368

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 103234666) is 3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is CCOCCCNCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is QSRZJGLXOJCXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-2-20-8-4-7-17-9-10-13-11(16)5-3-6-12(13)21-14(10)15(18)19/h3,5-6,17H,2,4,7-9H2,1H3,(H,18,19).
What are the key properties of 3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103234666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).