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

C13H14FNO2S2 — CID 66219626

IUPAC3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCC(N)CSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H14FNO2S2/c1-7(15)5-18-6-8-11-9(14)3-2-4-10(11)19-12(8)13(16)17/h2-4,7H,5-6,15H2,1H3,(H,16,17)
InChIKeyIEBUCXBJNXPFHY-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.32
Rot. Bonds5

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

3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 66219626) has the molecular formula C13H14FNO2S2 and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID66219626
Molecular FormulaC13H14FNO2S2
Molecular Weight299.39 g/mol
Exact Mass299.04
IUPAC Name3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCC(N)CSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H14FNO2S2/c1-7(15)5-18-6-8-11-9(14)3-2-4-10(11)19-12(8)13(16)17/h2-4,7H,5-6,15H2,1H3,(H,16,17)
InChIKeyIEBUCXBJNXPFHY-UHFFFAOYSA-N
XLogP3.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 66219626) is 3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid is CC(N)CSCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is IEBUCXBJNXPFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S2/c1-7(15)5-18-6-8-11-9(14)3-2-4-10(11)19-12(8)13(16)17/h2-4,7H,5-6,15H2,1H3,(H,16,17).
What are the key properties of 3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 66219626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).