5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile

C13H13N3S — CID 79614452

IUPAC5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCc2ccncc2)c1
InChIInChI=1S/C13H13N3S/c14-8-12-7-13(17-10-12)9-16-6-3-11-1-4-15-5-2-11/h1-2,4-5,7,10,16H,3,6,9H2
InChIKeyCQQHSYPCUHCNHH-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.35
Rot. Bonds5

About 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile

5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79614452) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile
PubChem CID79614452
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCc2ccncc2)c1
InChIInChI=1S/C13H13N3S/c14-8-12-7-13(17-10-12)9-16-6-3-11-1-4-15-5-2-11/h1-2,4-5,7,10,16H,3,6,9H2
InChIKeyCQQHSYPCUHCNHH-UHFFFAOYSA-N
XLogP2.35
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79544897
5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 103724162
5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79613378
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 115762936
5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545257
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553080
5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545494
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008
5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 79553701
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632

Frequently Asked Questions

What is the IUPAC name of 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile (CID 79614452) is 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCc2ccncc2)c1.
What is the InChIKey of 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is CQQHSYPCUHCNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c14-8-12-7-13(17-10-12)9-16-6-3-11-1-4-15-5-2-11/h1-2,4-5,7,10,16H,3,6,9H2.
What are the key properties of 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile?
5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 243.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79614452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).