3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid

C11H12N2O2S — CID 21459895

IUPAC3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid
SMILESNCCNc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C11H12N2O2S/c12-5-6-13-9-7-3-1-2-4-8(7)16-10(9)11(14)15/h1-4,13H,5-6,12H2,(H,14,15)
InChIKeyXQUHQFNIXOOGJX-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.97
Rot. Bonds4

About 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid

3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid (PubChem CID 21459895) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid
PubChem CID21459895
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid
SMILESNCCNc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C11H12N2O2S/c12-5-6-13-9-7-3-1-2-4-8(7)16-10(9)11(14)15/h1-4,13H,5-6,12H2,(H,14,15)
InChIKeyXQUHQFNIXOOGJX-UHFFFAOYSA-N
XLogP1.97
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid (CID 21459895) is 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid is NCCNc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid?
The InChIKey is XQUHQFNIXOOGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-5-6-13-9-7-3-1-2-4-8(7)16-10(9)11(14)15/h1-4,13H,5-6,12H2,(H,14,15).
What are the key properties of 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid?
3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid has a molecular weight of 236.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 21459895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).