3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid

C10H9NO4S — CID 84799515

IUPAC3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid
SMILESNCC1=CS(=O)(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C10H9NO4S/c11-4-7-5-16(14,15)9-3-6(10(12)13)1-2-8(7)9/h1-3,5H,4,11H2,(H,12,13)
InChIKeyBWFFEUIIPGNUKH-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.47
Rot. Bonds2

About 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid

3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid (PubChem CID 84799515) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid
PubChem CID84799515
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid
SMILESNCC1=CS(=O)(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C10H9NO4S/c11-4-7-5-16(14,15)9-3-6(10(12)13)1-2-8(7)9/h1-3,5H,4,11H2,(H,12,13)
InChIKeyBWFFEUIIPGNUKH-UHFFFAOYSA-N
XLogP0.47
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid (CID 84799515) is 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid is NCC1=CS(=O)(=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid?
The InChIKey is BWFFEUIIPGNUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c11-4-7-5-16(14,15)9-3-6(10(12)13)1-2-8(7)9/h1-3,5H,4,11H2,(H,12,13).
What are the key properties of 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid?
3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 84799515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).