7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile

C10H8N2S2 — CID 130805515

IUPAC7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile
SMILESCSc1csc2c(N)cc(C#N)cc12
InChIInChI=1S/C10H8N2S2/c1-13-9-5-14-10-7(9)2-6(4-11)3-8(10)12/h2-3,5H,12H2,1H3
InChIKeyJDQYQZNAPOFCED-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.08
Rot. Bonds1

About 7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile

7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile (PubChem CID 130805515) has the molecular formula C10H8N2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile
PubChem CID130805515
Molecular FormulaC10H8N2S2
Molecular Weight220.32 g/mol
Exact Mass220.01
IUPAC Name7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile
SMILESCSc1csc2c(N)cc(C#N)cc12
InChIInChI=1S/C10H8N2S2/c1-13-9-5-14-10-7(9)2-6(4-11)3-8(10)12/h2-3,5H,12H2,1H3
InChIKeyJDQYQZNAPOFCED-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

6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130792312
6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine
CID 131145198
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844
3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile
CID 130969442
3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile
CID 171013262
5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
CID 131138123
3,5-diamino-4-iodobenzonitrile
CID 131292855
3,5-diamino-4-hydroxybenzonitrile
CID 121474242
6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131191503
7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130866432
3-amino-4-(difluoromethoxy)-5-methylbenzonitrile
CID 171013068
3-amino-4-propan-2-ylsulfanylbenzonitrile
CID 60884054

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile (CID 130805515) is 7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile is CSc1csc2c(N)cc(C#N)cc12.
What is the InChIKey of 7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile?
The InChIKey is JDQYQZNAPOFCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2/c1-13-9-5-14-10-7(9)2-6(4-11)3-8(10)12/h2-3,5H,12H2,1H3.
What are the key properties of 7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile?
7-amino-3-methylsulfanyl-1-benzothiophene-5-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-3-methylsulfanyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130805515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).