4-amino-6-methyl-1-benzothiophene-3-carbaldehyde

C10H9NOS — CID 130820817

IUPAC4-amino-6-methyl-1-benzothiophene-3-carbaldehyde
SMILESCc1cc(N)c2c(C=O)csc2c1
InChIInChI=1S/C10H9NOS/c1-6-2-8(11)10-7(4-12)5-13-9(10)3-6/h2-5H,11H2,1H3
InChIKeyRRGRJDKZVRFUNU-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.60
Rot. Bonds1

About 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde

4-amino-6-methyl-1-benzothiophene-3-carbaldehyde (PubChem CID 130820817) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-methyl-1-benzothiophene-3-carbaldehyde
PubChem CID130820817
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name4-amino-6-methyl-1-benzothiophene-3-carbaldehyde
SMILESCc1cc(N)c2c(C=O)csc2c1
InChIInChI=1S/C10H9NOS/c1-6-2-8(11)10-7(4-12)5-13-9(10)3-6/h2-5H,11H2,1H3
InChIKeyRRGRJDKZVRFUNU-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 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde (CID 130820817) is 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde is Cc1cc(N)c2c(C=O)csc2c1.
What is the InChIKey of 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde?
The InChIKey is RRGRJDKZVRFUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-6-2-8(11)10-7(4-12)5-13-9(10)3-6/h2-5H,11H2,1H3.
What are the key properties of 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde?
4-amino-6-methyl-1-benzothiophene-3-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 4-amino-6-methyl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130820817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).