4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid

C15H17FO4S — CID 63684316

IUPAC4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCCCOCCOCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H17FO4S/c1-2-6-19-7-8-20-9-10-13-11(16)4-3-5-12(13)21-14(10)15(17)18/h3-5H,2,6-9H2,1H3,(H,17,18)
InChIKeyOVSMUVCQTOLSNT-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.68
Rot. Bonds8

About 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid

4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 63684316) has the molecular formula C15H17FO4S and a molecular weight of 312.36 g/mol. Its IUPAC name is 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID63684316
Molecular FormulaC15H17FO4S
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCCCOCCOCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H17FO4S/c1-2-6-19-7-8-20-9-10-13-11(16)4-3-5-12(13)21-14(10)15(17)18/h3-5H,2,6-9H2,1H3,(H,17,18)
InChIKeyOVSMUVCQTOLSNT-UHFFFAOYSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
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-(propoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62452061
3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103234666
4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61304368
4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63574344
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-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 106206522
3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43132069
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid (CID 63684316) is 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid is CCCOCCOCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is OVSMUVCQTOLSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4S/c1-2-6-19-7-8-20-9-10-13-11(16)4-3-5-12(13)21-14(10)15(17)18/h3-5H,2,6-9H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63684316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).