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

C10H9NOS2 — CID 130788590

IUPAC6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCSc1c(N)ccc2c(C=O)csc12
InChIInChI=1S/C10H9NOS2/c1-13-10-8(11)3-2-7-6(4-12)5-14-9(7)10/h2-5H,11H2,1H3
InChIKeyIVCOBVLNBPZTLG-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.02
Rot. Bonds2

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

6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde (PubChem CID 130788590) has the molecular formula C10H9NOS2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
PubChem CID130788590
Molecular FormulaC10H9NOS2
Molecular Weight223.32 g/mol
Exact Mass223.01
IUPAC Name6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCSc1c(N)ccc2c(C=O)csc12
InChIInChI=1S/C10H9NOS2/c1-13-10-8(11)3-2-7-6(4-12)5-14-9(7)10/h2-5H,11H2,1H3
InChIKeyIVCOBVLNBPZTLG-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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130956610
6-bromo-7-methyl-1-benzothiophene-3-carbaldehyde
CID 620689
6-chloro-7-ethyl-1-benzothiophene-3-carbaldehyde
CID 131029361
7-fluoro-1-benzothiophene-3-carbaldehyde
CID 82374224
5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130825606
7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130900246
3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
CID 131218775
5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde
CID 130865990
7-ethyl-3-methylsulfanyl-1-benzothiophen-6-amine
CID 130865946
7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 131218593
7-amino-6-formyl-1-benzothiophene-3-carbonitrile
CID 131030799
4-amino-3-chloro-1-benzothiophene-7-carbaldehyde
CID 131191045

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde (CID 130788590) is 6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde is CSc1c(N)ccc2c(C=O)csc12.
What is the InChIKey of 6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
The InChIKey is IVCOBVLNBPZTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS2/c1-13-10-8(11)3-2-7-6(4-12)5-14-9(7)10/h2-5H,11H2,1H3.
What are the key properties of 6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
6-amino-7-methylsulfanyl-1-benzothiophene-3-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 6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130788590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).