3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde

C10H9NOS2 — CID 130956610

IUPAC3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
SMILESCSc1ccc2c(N)csc2c1C=O
InChIInChI=1S/C10H9NOS2/c1-13-9-3-2-6-8(11)5-14-10(6)7(9)4-12/h2-5H,11H2,1H3
InChIKeyZBGLISLLQFSLEF-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.02
Rot. Bonds2

About 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde

3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde (PubChem CID 130956610) has the molecular formula C10H9NOS2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
PubChem CID130956610
Molecular FormulaC10H9NOS2
Molecular Weight223.32 g/mol
Exact Mass223.01
IUPAC Name3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
SMILESCSc1ccc2c(N)csc2c1C=O
InChIInChI=1S/C10H9NOS2/c1-13-9-3-2-6-8(11)5-14-10(6)7(9)4-12/h2-5H,11H2,1H3
InChIKeyZBGLISLLQFSLEF-UHFFFAOYSA-N
XLogP3.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130901235
6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131123058
6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130788590
4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130839267
3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 130870900
7-ethyl-3-methylsulfanyl-1-benzothiophen-6-amine
CID 130865946
3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine
CID 131138200
3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 130913579
7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 131218593
6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine
CID 131145198
3-amino-6-methyl-1-benzothiophene-7-thiol
CID 130951763
3-amino-7-methyl-1-benzothiophen-6-ol
CID 131096676

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde (CID 130956610) is 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde is CSc1ccc2c(N)csc2c1C=O.
What is the InChIKey of 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The InChIKey is ZBGLISLLQFSLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS2/c1-13-9-3-2-6-8(11)5-14-10(6)7(9)4-12/h2-5H,11H2,1H3.
What are the key properties of 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde has a molecular weight of 223.32 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130956610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).