4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile

C13H7N3S — CID 116900915

IUPAC4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(-c2csc3ccccc23)n1
InChIInChI=1S/C13H7N3S/c14-7-13-15-6-5-11(16-13)10-8-17-12-4-2-1-3-9(10)12/h1-6,8H
InChIKeyHLSVXRMLSHVJGU-UHFFFAOYSA-N
MW237.29 g/mol
LogP3.23
Rot. Bonds1

About 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile

4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile (PubChem CID 116900915) has the molecular formula C13H7N3S and a molecular weight of 237.29 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile
PubChem CID116900915
Molecular FormulaC13H7N3S
Molecular Weight237.29 g/mol
Exact Mass237.04
IUPAC Name4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(-c2csc3ccccc23)n1
InChIInChI=1S/C13H7N3S/c14-7-13-15-6-5-11(16-13)10-8-17-12-4-2-1-3-9(10)12/h1-6,8H
InChIKeyHLSVXRMLSHVJGU-UHFFFAOYSA-N
XLogP3.23
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile
CID 116900914
2-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-N-methylethanamine
CID 116897806
3-(1-benzothiophen-3-yl)benzonitrile
CID 3358914
4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde
CID 116867326
4-(1-benzothiophen-3-yl)-1,3-oxazol-2-amine
CID 116832461
2-(1-benzothiophen-3-yl)-N-benzylpyrimidin-4-amine
CID 117083026
4-(2,5-dimethoxy-3,4-dimethylphenyl)pyrimidine-2-carbonitrile
CID 116900932
4-(1-benzothiophen-3-yl)-2-bromo-6-methylpyrimidine
CID 116897334
6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
CID 68910536
2-(1-benzothiophen-3-yl)-N-phenylpyridine-4-carboxamide
CID 117090009
5-(1-benzothiophen-3-yl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828195
4-[6-[5-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]naphthalen-1-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 126542233

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile (CID 116900915) is 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile is N#Cc1nccc(-c2csc3ccccc23)n1.
What is the InChIKey of 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile?
The InChIKey is HLSVXRMLSHVJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3S/c14-7-13-15-6-5-11(16-13)10-8-17-12-4-2-1-3-9(10)12/h1-6,8H.
What are the key properties of 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile?
4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile has a molecular weight of 237.29 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 4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 116900915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).