5-amino-3-methyl-1-benzothiophene-4-carbonitrile

C10H8N2S — CID 130961168

IUPAC5-amino-3-methyl-1-benzothiophene-4-carbonitrile
SMILESCc1csc2ccc(N)c(C#N)c12
InChIInChI=1S/C10H8N2S/c1-6-5-13-9-3-2-8(12)7(4-11)10(6)9/h2-3,5H,12H2,1H3
InChIKeyTWERGRUSCQYWDX-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.66
Rot. Bonds

About 5-amino-3-methyl-1-benzothiophene-4-carbonitrile

5-amino-3-methyl-1-benzothiophene-4-carbonitrile (PubChem CID 130961168) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 5-amino-3-methyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-methyl-1-benzothiophene-4-carbonitrile
PubChem CID130961168
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name5-amino-3-methyl-1-benzothiophene-4-carbonitrile
SMILESCc1csc2ccc(N)c(C#N)c12
InChIInChI=1S/C10H8N2S/c1-6-5-13-9-3-2-8(12)7(4-11)10(6)9/h2-3,5H,12H2,1H3
InChIKeyTWERGRUSCQYWDX-UHFFFAOYSA-N
XLogP2.66
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 5-amino-3-methyl-1-benzothiophene-4-carbonitrile (CID 130961168) is 5-amino-3-methyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 5-amino-3-methyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 5-amino-3-methyl-1-benzothiophene-4-carbonitrile is Cc1csc2ccc(N)c(C#N)c12.
What is the InChIKey of 5-amino-3-methyl-1-benzothiophene-4-carbonitrile?
The InChIKey is TWERGRUSCQYWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-6-5-13-9-3-2-8(12)7(4-11)10(6)9/h2-3,5H,12H2,1H3.
What are the key properties of 5-amino-3-methyl-1-benzothiophene-4-carbonitrile?
5-amino-3-methyl-1-benzothiophene-4-carbonitrile has a molecular weight of 188.25 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130961168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).