2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile

C14H9N3S — CID 116833318

IUPAC2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile
SMILESN#CC(c1ccncn1)c1csc2ccccc12
InChIInChI=1S/C14H9N3S/c15-7-11(13-5-6-16-9-17-13)12-8-18-14-4-2-1-3-10(12)14/h1-6,8-9,11H
InChIKeyPCPIKSYWICIWTB-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.35
Rot. Bonds2

About 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile

2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile (PubChem CID 116833318) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile
PubChem CID116833318
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile
SMILESN#CC(c1ccncn1)c1csc2ccccc12
InChIInChI=1S/C14H9N3S/c15-7-11(13-5-6-16-9-17-13)12-8-18-14-4-2-1-3-10(12)14/h1-6,8-9,11H
InChIKeyPCPIKSYWICIWTB-UHFFFAOYSA-N
XLogP3.35
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzothiophen-3-yl)-2-(1H-imidazol-2-yl)acetonitrile
CID 116834644
2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile
CID 62699836
2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833262
1-(1-benzothiophen-3-yl)prop-2-yn-1-ol
CID 64914371
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
3-(dibromomethyl)-1-benzothiophene
CID 175195145
1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958720
1-benzothiophen-3-yl-(3-fluoro-4-pyridinyl)methanamine
CID 105038149
2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile
CID 116960619
2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile
CID 116833253
2-amino-1-(1-benzothiophen-3-yl)ethanethiol
CID 116868698
3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79136552

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile (CID 116833318) is 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile is N#CC(c1ccncn1)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile?
The InChIKey is PCPIKSYWICIWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c15-7-11(13-5-6-16-9-17-13)12-8-18-14-4-2-1-3-10(12)14/h1-6,8-9,11H.
What are the key properties of 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile?
2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile is sourced from PubChem (CID 116833318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).