3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile

C16H16N2S — CID 18797383

IUPAC3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile
SMILESCCN1CC=C(c2csc3cc(C#N)ccc23)CC1
InChIInChI=1S/C16H16N2S/c1-2-18-7-5-13(6-8-18)15-11-19-16-9-12(10-17)3-4-14(15)16/h3-5,9,11H,2,6-8H2,1H3
InChIKeyXIHHIMKIEQQBKY-UHFFFAOYSA-N
MW268.39 g/mol
LogP3.88
Rot. Bonds2

About 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile

3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile (PubChem CID 18797383) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile
PubChem CID18797383
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile
SMILESCCN1CC=C(c2csc3cc(C#N)ccc23)CC1
InChIInChI=1S/C16H16N2S/c1-2-18-7-5-13(6-8-18)15-11-19-16-9-12(10-17)3-4-14(15)16/h3-5,9,11H,2,6-8H2,1H3
InChIKeyXIHHIMKIEQQBKY-UHFFFAOYSA-N
XLogP3.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-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

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile (CID 18797383) is 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile is CCN1CC=C(c2csc3cc(C#N)ccc23)CC1.
What is the InChIKey of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile?
The InChIKey is XIHHIMKIEQQBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-2-18-7-5-13(6-8-18)15-11-19-16-9-12(10-17)3-4-14(15)16/h3-5,9,11H,2,6-8H2,1H3.
What are the key properties of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile?
3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile has a molecular weight of 268.39 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 18797383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).