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

C15H16FNO2S — CID 103264833

IUPAC4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1(NCc2c(C(=O)O)sc3cccc(F)c23)CCC1
InChIInChI=1S/C15H16FNO2S/c1-15(6-3-7-15)17-8-9-12-10(16)4-2-5-11(12)20-13(9)14(18)19/h2,4-5,17H,3,6-8H2,1H3,(H,18,19)
InChIKeyDXUNKZSXHGECQV-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.77
Rot. Bonds4

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

4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103264833) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103264833
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1(NCc2c(C(=O)O)sc3cccc(F)c23)CCC1
InChIInChI=1S/C15H16FNO2S/c1-15(6-3-7-15)17-8-9-12-10(16)4-2-5-11(12)20-13(9)14(18)19/h2,4-5,17H,3,6-8H2,1H3,(H,18,19)
InChIKeyDXUNKZSXHGECQV-UHFFFAOYSA-N
XLogP3.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-cyclobutylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103268278
4-fluoro-3-[(3-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230427
4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103254178
4-fluoro-3-[[(3-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253882
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
3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103262438
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
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 103264833) is 4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid is CC1(NCc2c(C(=O)O)sc3cccc(F)c23)CCC1.
What is the InChIKey of 4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is DXUNKZSXHGECQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-15(6-3-7-15)17-8-9-12-10(16)4-2-5-11(12)20-13(9)14(18)19/h2,4-5,17H,3,6-8H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103264833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).