7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde

C10H9NO2S — CID 130816485

IUPAC7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde
SMILESNc1c(C=O)cc(CO)c2ccsc12
InChIInChI=1S/C10H9NO2S/c11-9-7(5-13)3-6(4-12)8-1-2-14-10(8)9/h1-3,5,12H,4,11H2
InChIKeyDEWBXHLZRFXNBE-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.79
Rot. Bonds2

About 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde

7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde (PubChem CID 130816485) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde
PubChem CID130816485
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde
SMILESNc1c(C=O)cc(CO)c2ccsc12
InChIInChI=1S/C10H9NO2S/c11-9-7(5-13)3-6(4-12)8-1-2-14-10(8)9/h1-3,5,12H,4,11H2
InChIKeyDEWBXHLZRFXNBE-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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-ethyl-1-benzothiophene-7-carbaldehyde
CID 131030928
4-amino-7-hydroxy-1-benzothiophene-5-carbaldehyde
CID 130855197
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130792151
7-amino-6-iodo-1-benzothiophene-4-carbaldehyde
CID 130956743
5-ethyl-4-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130913439
(6-amino-7-methylsulfanyl-1-benzothiophen-4-yl)methanol
CID 130987910
4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131196622
(4-amino-7-methyl-1-benzothiophen-5-yl)methanol
CID 130956430
5-amino-4-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130788583
(6,7-difluoro-1-benzothiophen-4-yl)methanol
CID 130877241
7-ethyl-4-methyl-1-benzothiophene-5-carbaldehyde
CID 131196397
[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130803466

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde (CID 130816485) is 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde is Nc1c(C=O)cc(CO)c2ccsc12.
What is the InChIKey of 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde?
The InChIKey is DEWBXHLZRFXNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-9-7(5-13)3-6(4-12)8-1-2-14-10(8)9/h1-3,5,12H,4,11H2.
What are the key properties of 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde?
7-amino-4-(hydroxymethyl)-1-benzothiophene-6-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 7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 130816485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).