3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid

C10H11NO2S — CID 70275100

IUPAC3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid
SMILESCC1(N)c2ccccc2SC1C(=O)O
InChIInChI=1S/C10H11NO2S/c1-10(11)6-4-2-3-5-7(6)14-8(10)9(12)13/h2-5,8H,11H2,1H3,(H,12,13)
InChIKeyLHKKSRNCCTZMTK-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.42
Rot. Bonds1

About 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid

3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid (PubChem CID 70275100) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid
PubChem CID70275100
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid
SMILESCC1(N)c2ccccc2SC1C(=O)O
InChIInChI=1S/C10H11NO2S/c1-10(11)6-4-2-3-5-7(6)14-8(10)9(12)13/h2-5,8H,11H2,1H3,(H,12,13)
InChIKeyLHKKSRNCCTZMTK-UHFFFAOYSA-N
XLogP1.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid (CID 70275100) is 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid is CC1(N)c2ccccc2SC1C(=O)O.
What is the InChIKey of 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid?
The InChIKey is LHKKSRNCCTZMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-10(11)6-4-2-3-5-7(6)14-8(10)9(12)13/h2-5,8H,11H2,1H3,(H,12,13).
What are the key properties of 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid?
3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid has a molecular weight of 209.27 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 70275100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).