5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile

C10H8N2S2 — CID 130805364

IUPAC5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
SMILESCSc1c(C#N)c(N)cc2ccsc12
InChIInChI=1S/C10H8N2S2/c1-13-10-7(5-11)8(12)4-6-2-3-14-9(6)10/h2-4H,12H2,1H3
InChIKeyWUOKTXKBNYLOJP-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.08
Rot. Bonds1

About 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile

5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile (PubChem CID 130805364) has the molecular formula C10H8N2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
PubChem CID130805364
Molecular FormulaC10H8N2S2
Molecular Weight220.32 g/mol
Exact Mass220.01
IUPAC Name5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
SMILESCSc1c(C#N)c(N)cc2ccsc12
InChIInChI=1S/C10H8N2S2/c1-13-10-7(5-11)8(12)4-6-2-3-14-9(6)10/h2-4H,12H2,1H3
InChIKeyWUOKTXKBNYLOJP-UHFFFAOYSA-N
XLogP3.08
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methylsulfanyl-1-benzothiophene-5,7-diamine
CID 131053735
7-amino-5-bromo-1-benzothiophene-6-carbonitrile
CID 131053444
5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile
CID 131076564
6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130883281
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
5-chloro-6-fluoro-1-benzothiophene-7-carbonitrile
CID 130884091
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
5,7-dihydroxy-1-benzothiophene-6-carbonitrile
CID 131091563
6-iodo-5-methoxy-7-methylsulfanyl-1-benzothiophene
CID 131219142
6,7-difluoro-1-benzothiophene-5-carbonitrile
CID 131219396
6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131191503
5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131059874

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile (CID 130805364) is 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile is CSc1c(C#N)c(N)cc2ccsc12.
What is the InChIKey of 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile?
The InChIKey is WUOKTXKBNYLOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2/c1-13-10-7(5-11)8(12)4-6-2-3-14-9(6)10/h2-4H,12H2,1H3.
What are the key properties of 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile?
5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile has a molecular weight of 220.32 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130805364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).