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

C13H13FO4S2 — CID 61304368

IUPAC4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCCS(=O)Cc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H13FO4S2/c1-18-5-6-20(17)7-8-11-9(14)3-2-4-10(11)19-12(8)13(15)16/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyIYMXWFUNIGHSLQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.63
Rot. Bonds6

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

4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 61304368) has the molecular formula C13H13FO4S2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID61304368
Molecular FormulaC13H13FO4S2
Molecular Weight316.38 g/mol
Exact Mass316.02
IUPAC Name4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCCS(=O)Cc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H13FO4S2/c1-18-5-6-20(17)7-8-11-9(14)3-2-4-10(11)19-12(8)13(15)16/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyIYMXWFUNIGHSLQ-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 63858102
4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 63684316
4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
4-fluoro-3-[(3-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230427
3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103234666
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43132069
3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43374115
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103237394
4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 107746401

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid (CID 61304368) is 4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid is COCCS(=O)Cc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is IYMXWFUNIGHSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4S2/c1-18-5-6-20(17)7-8-11-9(14)3-2-4-10(11)19-12(8)13(15)16/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 61304368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).