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

C11H10N2S — CID 130788326

IUPAC3-amino-5-ethyl-1-benzothiophene-4-carbonitrile
SMILESCCc1ccc2scc(N)c2c1C#N
InChIInChI=1S/C11H10N2S/c1-2-7-3-4-10-11(8(7)5-12)9(13)6-14-10/h3-4,6H,2,13H2,1H3
InChIKeyIXPARBUIUDJBED-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.92
Rot. Bonds1

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

3-amino-5-ethyl-1-benzothiophene-4-carbonitrile (PubChem CID 130788326) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-amino-5-ethyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-ethyl-1-benzothiophene-4-carbonitrile
PubChem CID130788326
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name3-amino-5-ethyl-1-benzothiophene-4-carbonitrile
SMILESCCc1ccc2scc(N)c2c1C#N
InChIInChI=1S/C11H10N2S/c1-2-7-3-4-10-11(8(7)5-12)9(13)6-14-10/h3-4,6H,2,13H2,1H3
InChIKeyIXPARBUIUDJBED-UHFFFAOYSA-N
XLogP2.92
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-ethyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 3-amino-5-ethyl-1-benzothiophene-4-carbonitrile (CID 130788326) is 3-amino-5-ethyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 3-amino-5-ethyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 3-amino-5-ethyl-1-benzothiophene-4-carbonitrile is CCc1ccc2scc(N)c2c1C#N.
What is the InChIKey of 3-amino-5-ethyl-1-benzothiophene-4-carbonitrile?
The InChIKey is IXPARBUIUDJBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-2-7-3-4-10-11(8(7)5-12)9(13)6-14-10/h3-4,6H,2,13H2,1H3.
What are the key properties of 3-amino-5-ethyl-1-benzothiophene-4-carbonitrile?
3-amino-5-ethyl-1-benzothiophene-4-carbonitrile has a molecular weight of 202.28 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-ethyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130788326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).