5-amino-4-methyl-1-benzothiophene-2-carbaldehyde

C10H9NOS — CID 130956428

IUPAC5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1c(N)ccc2sc(C=O)cc12
InChIInChI=1S/C10H9NOS/c1-6-8-4-7(5-12)13-10(8)3-2-9(6)11/h2-5H,11H2,1H3
InChIKeyTXDJFVKGPXGBCB-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.60
Rot. Bonds1

About 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde

5-amino-4-methyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130956428) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
PubChem CID130956428
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1c(N)ccc2sc(C=O)cc12
InChIInChI=1S/C10H9NOS/c1-6-8-4-7(5-12)13-10(8)3-2-9(6)11/h2-5H,11H2,1H3
InChIKeyTXDJFVKGPXGBCB-UHFFFAOYSA-N
XLogP2.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde (CID 130956428) is 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde is Cc1c(N)ccc2sc(C=O)cc12.
What is the InChIKey of 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is TXDJFVKGPXGBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-6-8-4-7(5-12)13-10(8)3-2-9(6)11/h2-5H,11H2,1H3.
What are the key properties of 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde?
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 191.25 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130956428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).