7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile

C10H8N2S2 — CID 130866432

IUPAC7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile
SMILESCSc1cc(N)c2sc(C#N)cc2c1
InChIInChI=1S/C10H8N2S2/c1-13-7-2-6-3-8(5-11)14-10(6)9(12)4-7/h2-4H,12H2,1H3
InChIKeySWNAYCYTKVBTJY-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.08
Rot. Bonds1

About 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile

7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile (PubChem CID 130866432) has the molecular formula C10H8N2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile
PubChem CID130866432
Molecular FormulaC10H8N2S2
Molecular Weight220.32 g/mol
Exact Mass220.01
IUPAC Name7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile
SMILESCSc1cc(N)c2sc(C#N)cc2c1
InChIInChI=1S/C10H8N2S2/c1-13-7-2-6-3-8(5-11)14-10(6)9(12)4-7/h2-4H,12H2,1H3
InChIKeySWNAYCYTKVBTJY-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'}

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Related Compounds

2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine
CID 131053468
6-fluoro-7-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130885101
4-fluoro-6-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130971782
7-fluoro-6-methyl-1-benzothiophene-2-carbonitrile
CID 131053554
5-iodo-7-methyl-1-benzothiophene-2-carbonitrile
CID 131080419
7-methyl-5-methylsulfanyl-1-benzothiophen-2-amine
CID 131014208
6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130883281
5-hydroxy-7-methoxy-1-benzothiophene-2-carbonitrile
CID 130792278
4-amino-5-chlorothiophene-2-carbonitrile
CID 82415710
4-amino-7-iodo-1-benzothiophene-2-carbonitrile
CID 131080405
6,7-dihydroxy-1-benzothiophene-2-carbonitrile
CID 131138269
2,6-dimethyl-4-methylsulfanylbenzonitrile
CID 59208149

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile (CID 130866432) is 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile is CSc1cc(N)c2sc(C#N)cc2c1.
What is the InChIKey of 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile?
The InChIKey is SWNAYCYTKVBTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2/c1-13-7-2-6-3-8(5-11)14-10(6)9(12)4-7/h2-4H,12H2,1H3.
What are the key properties of 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile?
7-amino-5-methylsulfanyl-1-benzothiophene-2-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 7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130866432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).