2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

C10H9NO2S — CID 130955844

IUPAC2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
SMILESNc1sc2c(C=O)cccc2c1CO
InChIInChI=1S/C10H9NO2S/c11-10-8(5-13)7-3-1-2-6(4-12)9(7)14-10/h1-4,13H,5,11H2
InChIKeyGXWBLJJSMBXKJU-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.79
Rot. Bonds2

About 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (PubChem CID 130955844) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
PubChem CID130955844
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
SMILESNc1sc2c(C=O)cccc2c1CO
InChIInChI=1S/C10H9NO2S/c11-10-8(5-13)7-3-1-2-6(4-12)9(7)14-10/h1-4,13H,5,11H2
InChIKeyGXWBLJJSMBXKJU-UHFFFAOYSA-N
XLogP1.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
CID 131214236
3-ethyl-2-fluoro-1-benzothiophene-7-carbaldehyde
CID 131014402
3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde
CID 130855027
7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130805674
7-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131053614
3-ethyl-2-(hydroxymethyl)benzaldehyde
CID 131495774
1-(hydroxymethyl)naphthalene-2-carbaldehyde
CID 21242059
2-amino-7-iodo-1-benzothiophene-3-carbaldehyde
CID 130970896
2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131196585
6-aminophenanthrene-1-carbaldehyde
CID 140767754
(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol
CID 131150724
7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde
CID 130816485

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (CID 130955844) is 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is Nc1sc2c(C=O)cccc2c1CO.
What is the InChIKey of 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The InChIKey is GXWBLJJSMBXKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-10-8(5-13)7-3-1-2-6(4-12)9(7)14-10/h1-4,13H,5,11H2.
What are the key properties of 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde has a molecular weight of 207.25 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130955844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).