7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde

C10H9NO2S — CID 131218696

IUPAC7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
SMILESNc1cc(CO)cc2cc(C=O)sc12
InChIInChI=1S/C10H9NO2S/c11-9-2-6(4-12)1-7-3-8(5-13)14-10(7)9/h1-3,5,12H,4,11H2
InChIKeyNUNUCNBEXQLRPE-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.79
Rot. Bonds2

About 7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde

7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde (PubChem CID 131218696) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
PubChem CID131218696
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
SMILESNc1cc(CO)cc2cc(C=O)sc12
InChIInChI=1S/C10H9NO2S/c11-9-2-6(4-12)1-7-3-8(5-13)14-10(7)9/h1-3,5,12H,4,11H2
InChIKeyNUNUCNBEXQLRPE-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

7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130805675
(7-amino-2-fluoro-1-benzothiophen-5-yl)methanol
CID 130788720
6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131145574
5-amino-7-chloro-1-benzothiophene-2-carbaldehyde
CID 131030906
6-amino-7-(bromomethyl)-1-benzothiophene-2-carbaldehyde
CID 131098336
6-(hydroxymethyl)-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130900261
5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131196044
6-(aminomethyl)-1-benzothiophene-2-carbaldehyde;methanol
CID 143318419
5-hydroxy-6-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130821284
7-fluoro-5-iodo-1-benzothiophene-2-carbaldehyde
CID 131098249
5-amino-6-bromo-1-benzothiophene-2-carbaldehyde
CID 131053989
3,5-bis(hydroxymethyl)benzaldehyde
CID 87583530

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde (CID 131218696) is 7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde is Nc1cc(CO)cc2cc(C=O)sc12.
What is the InChIKey of 7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is NUNUCNBEXQLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-9-2-6(4-12)1-7-3-8(5-13)14-10(7)9/h1-3,5,12H,4,11H2.
What are the key properties of 7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
7-amino-5-(hydroxymethyl)-1-benzothiophene-2-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-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131218696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).