2-(2-aminoethyl)-1-benzothiophene-3,7-diol

C10H11NO2S — CID 112546073

IUPAC2-(2-aminoethyl)-1-benzothiophene-3,7-diol
SMILESNCCc1sc2c(O)cccc2c1O
InChIInChI=1S/C10H11NO2S/c11-5-4-8-9(13)6-2-1-3-7(12)10(6)14-8/h1-3,12-13H,4-5,11H2
InChIKeyMCTALXAGCWVILM-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.81
Rot. Bonds2

About 2-(2-aminoethyl)-1-benzothiophene-3,7-diol

2-(2-aminoethyl)-1-benzothiophene-3,7-diol (PubChem CID 112546073) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(2-aminoethyl)-1-benzothiophene-3,7-diol.

Molecular Properties

Compound Name2-(2-aminoethyl)-1-benzothiophene-3,7-diol
PubChem CID112546073
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-(2-aminoethyl)-1-benzothiophene-3,7-diol
SMILESNCCc1sc2c(O)cccc2c1O
InChIInChI=1S/C10H11NO2S/c11-5-4-8-9(13)6-2-1-3-7(12)10(6)14-8/h1-3,12-13H,4-5,11H2
InChIKeyMCTALXAGCWVILM-UHFFFAOYSA-N
XLogP1.81
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-7-methyl-1-benzothiophen-3-ol
CID 112546008
2-(bromomethyl)-1-benzothiophene-3,7-diol
CID 130969357
2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol
CID 112546241
3-amino-7-hydroxy-1-benzothiophene-2-carbonitrile
CID 83817935
1-(2-aminoethyl)isoquinolin-5-ol
CID 84661446
7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
CID 131002187
9-chlorodibenzothiophen-4-ol
CID 166591681
2-[2-(methylamino)ethyl]-1-benzothiophen-3-ol
CID 112546011
7-iodo-1-benzothiophene-2,3-diol
CID 131215768
1-benzothiophene-3,7-diol
CID 91345161
2-(2-aminoethyl)-5-cyclopropylthiophen-3-ol
CID 112545585
2-(2-aminoethyl)-1H-indol-3-ol
CID 54537889

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-1-benzothiophene-3,7-diol?
The IUPAC name of 2-(2-aminoethyl)-1-benzothiophene-3,7-diol (CID 112546073) is 2-(2-aminoethyl)-1-benzothiophene-3,7-diol.
What is the SMILES notation for 2-(2-aminoethyl)-1-benzothiophene-3,7-diol?
The canonical SMILES for 2-(2-aminoethyl)-1-benzothiophene-3,7-diol is NCCc1sc2c(O)cccc2c1O.
What is the InChIKey of 2-(2-aminoethyl)-1-benzothiophene-3,7-diol?
The InChIKey is MCTALXAGCWVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c11-5-4-8-9(13)6-2-1-3-7(12)10(6)14-8/h1-3,12-13H,4-5,11H2.
What are the key properties of 2-(2-aminoethyl)-1-benzothiophene-3,7-diol?
2-(2-aminoethyl)-1-benzothiophene-3,7-diol has a molecular weight of 209.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-1-benzothiophene-3,7-diol is sourced from PubChem (CID 112546073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).