5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile

C13H14N2OS — CID 106886980

IUPAC5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile
SMILESCCCNCc1occc1-c1ccc(C#N)s1
InChIInChI=1S/C13H14N2OS/c1-2-6-15-9-12-11(5-7-16-12)13-4-3-10(8-14)17-13/h3-5,7,15H,2,6,9H2,1H3
InChIKeyFPAYFXFMGDASJQ-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.38
Rot. Bonds5

About 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile

5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile (PubChem CID 106886980) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile
PubChem CID106886980
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile
SMILESCCCNCc1occc1-c1ccc(C#N)s1
InChIInChI=1S/C13H14N2OS/c1-2-6-15-9-12-11(5-7-16-12)13-4-3-10(8-14)17-13/h3-5,7,15H,2,6,9H2,1H3
InChIKeyFPAYFXFMGDASJQ-UHFFFAOYSA-N
XLogP3.38
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile (CID 106886980) is 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile is CCCNCc1occc1-c1ccc(C#N)s1.
What is the InChIKey of 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile?
The InChIKey is FPAYFXFMGDASJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-6-15-9-12-11(5-7-16-12)13-4-3-10(8-14)17-13/h3-5,7,15H,2,6,9H2,1H3.
What are the key properties of 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile?
5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile has a molecular weight of 246.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(propylaminomethyl)furan-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 106886980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).