5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile

C13H14N2S — CID 174346533

IUPAC5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile
SMILESCC(c1ccc(C#N)s1)C(C)n1cccc1
InChIInChI=1S/C13H14N2S/c1-10(11(2)15-7-3-4-8-15)13-6-5-12(9-14)16-13/h3-8,10-11H,1-2H3
InChIKeyPNJRXOQITGRXND-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.79
Rot. Bonds3

About 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile

5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile (PubChem CID 174346533) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile
PubChem CID174346533
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile
SMILESCC(c1ccc(C#N)s1)C(C)n1cccc1
InChIInChI=1S/C13H14N2S/c1-10(11(2)15-7-3-4-8-15)13-6-5-12(9-14)16-13/h3-8,10-11H,1-2H3
InChIKeyPNJRXOQITGRXND-UHFFFAOYSA-N
XLogP3.79
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile?
The IUPAC name of 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile (CID 174346533) is 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile is CC(c1ccc(C#N)s1)C(C)n1cccc1.
What is the InChIKey of 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile?
The InChIKey is PNJRXOQITGRXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-10(11(2)15-7-3-4-8-15)13-6-5-12(9-14)16-13/h3-8,10-11H,1-2H3.
What are the key properties of 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile?
5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile has a molecular weight of 230.34 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-pyrrol-1-ylbutan-2-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 174346533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).