3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride

C12H13ClN2OS — CID 135379879

IUPAC3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride
SMILESCOc1cccc2c(CCN)c(C#N)sc12.Cl
InChIInChI=1S/C12H12N2OS.ClH/c1-15-10-4-2-3-9-8(5-6-13)11(7-14)16-12(9)10;/h2-4H,5-6,13H2,1H3;1H
InChIKeyRLRCLZNFQVJWBL-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.70
Rot. Bonds3

About 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride

3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride (PubChem CID 135379879) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride
PubChem CID135379879
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride
SMILESCOc1cccc2c(CCN)c(C#N)sc12.Cl
InChIInChI=1S/C12H12N2OS.ClH/c1-15-10-4-2-3-9-8(5-6-13)11(7-14)16-12(9)10;/h2-4H,5-6,13H2,1H3;1H
InChIKeyRLRCLZNFQVJWBL-UHFFFAOYSA-N
XLogP2.70
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride 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-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride?
The IUPAC name of 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride (CID 135379879) is 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride.
What is the SMILES notation for 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride?
The canonical SMILES for 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride is COc1cccc2c(CCN)c(C#N)sc12.Cl.
What is the InChIKey of 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride?
The InChIKey is RLRCLZNFQVJWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.ClH/c1-15-10-4-2-3-9-8(5-6-13)11(7-14)16-12(9)10;/h2-4H,5-6,13H2,1H3;1H.
What are the key properties of 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride?
3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride has a molecular weight of 268.77 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-7-methoxy-1-benzothiophene-2-carbonitrile;hydrochloride is sourced from PubChem (CID 135379879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).