2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile

C13H5N3S — CID 142772580

IUPAC2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1cc2ccccc2s1
InChIInChI=1S/C13H5N3S/c14-6-10(7-15)11(8-16)13-5-9-3-1-2-4-12(9)17-13/h1-5H
InChIKeyDQWRCPZFJWAKOR-UHFFFAOYSA-N
MW235.27 g/mol
LogP3.23
Rot. Bonds1

About 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile

2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 142772580) has the molecular formula C13H5N3S and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile
PubChem CID142772580
Molecular FormulaC13H5N3S
Molecular Weight235.27 g/mol
Exact Mass235.02
IUPAC Name2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1cc2ccccc2s1
InChIInChI=1S/C13H5N3S/c14-6-10(7-15)11(8-16)13-5-9-3-1-2-4-12(9)17-13/h1-5H
InChIKeyDQWRCPZFJWAKOR-UHFFFAOYSA-N
XLogP3.23
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile
CID 76922600
bis(1-benzothiophen-2-yl)methanone
CID 5330534
N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide
CID 60966657
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
N-(2-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 113372729
1-benzothiophene-2-carbothioamide
CID 15166169
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 10659727
2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 10613290
1-(1-benzothiophen-2-yl)ethanimine
CID 88963302
N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 63931473
1-benzothiophen-2-yl-(5-chloro-4-methylthiophen-2-yl)methanone
CID 102763000

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile (CID 142772580) is 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is DQWRCPZFJWAKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5N3S/c14-6-10(7-15)11(8-16)13-5-9-3-1-2-4-12(9)17-13/h1-5H.
What are the key properties of 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile?
2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 235.27 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 142772580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).