3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

C13H13FN2O3S — CID 43374115

IUPAC3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCN(CC(N)=O)Cc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H13FN2O3S/c1-16(6-10(15)17)5-7-11-8(14)3-2-4-9(11)20-12(7)13(18)19/h2-4H,5-6H2,1H3,(H2,15,17)(H,18,19)
InChIKeyIARMLIPTMSPCNF-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.66
Rot. Bonds5

About 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 43374115) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID43374115
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCN(CC(N)=O)Cc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H13FN2O3S/c1-16(6-10(15)17)5-7-11-8(14)3-2-4-9(11)20-12(7)13(18)19/h2-4H,5-6H2,1H3,(H2,15,17)(H,18,19)
InChIKeyIARMLIPTMSPCNF-UHFFFAOYSA-N
XLogP1.66
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate
CID 111488335
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43132069
4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103262438
3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63570306
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
4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103254178
4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 63684316
4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 107746401
4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61304368
4-fluoro-3-[[(3-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253882

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 43374115) is 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is CN(CC(N)=O)Cc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is IARMLIPTMSPCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-16(6-10(15)17)5-7-11-8(14)3-2-4-9(11)20-12(7)13(18)19/h2-4H,5-6H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43374115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).