3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

C10H9NO2S — CID 130901235

IUPAC3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
SMILESNc1csc2c(C=O)c(CO)ccc12
InChIInChI=1S/C10H9NO2S/c11-9-5-14-10-7(9)2-1-6(3-12)8(10)4-13/h1-2,4-5,12H,3,11H2
InChIKeyKLWNIVARNGOUGV-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.79
Rot. Bonds2

About 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (PubChem CID 130901235) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
PubChem CID130901235
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
SMILESNc1csc2c(C=O)c(CO)ccc12
InChIInChI=1S/C10H9NO2S/c11-9-5-14-10-7(9)2-1-6(3-12)8(10)4-13/h1-2,4-5,12H,3,11H2
InChIKeyKLWNIVARNGOUGV-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

6-(hydroxymethyl)-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130914822
3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130956610
[3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol
CID 130914343
6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130913484
2,6-bis(hydroxymethyl)benzaldehyde
CID 87930844
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130792151
4-amino-6-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131145165
2,3-difluoro-6-(hydroxymethyl)benzaldehyde
CID 169274886
3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 131098333
3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde
CID 130969863
(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130955601

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (CID 130901235) is 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is Nc1csc2c(C=O)c(CO)ccc12.
What is the InChIKey of 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The InChIKey is KLWNIVARNGOUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-9-5-14-10-7(9)2-1-6(3-12)8(10)4-13/h1-2,4-5,12H,3,11H2.
What are the key properties of 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
3-amino-6-(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 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130901235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).