3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile

C13H9N3OS — CID 663378

IUPAC3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile
SMILESN#CCCSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C13H9N3OS/c14-6-3-7-18-13-12-11(15-8-16-13)9-4-1-2-5-10(9)17-12/h1-2,4-5,8H,3,7H2
InChIKeyQZAOIIJMHYXTCZ-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.38
Rot. Bonds3

About 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile

3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile (PubChem CID 663378) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile
PubChem CID663378
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile
SMILESN#CCCSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C13H9N3OS/c14-6-3-7-18-13-12-11(15-8-16-13)9-4-1-2-5-10(9)17-12/h1-2,4-5,8H,3,7H2
InChIKeyQZAOIIJMHYXTCZ-UHFFFAOYSA-N
XLogP3.38
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile?
The IUPAC name of 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile (CID 663378) is 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile.
What is the SMILES notation for 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile?
The canonical SMILES for 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile is N#CCCSc1ncnc2c1oc1ccccc12.
What is the InChIKey of 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile?
The InChIKey is QZAOIIJMHYXTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c14-6-3-7-18-13-12-11(15-8-16-13)9-4-1-2-5-10(9)17-12/h1-2,4-5,8H,3,7H2.
What are the key properties of 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile?
3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile has a molecular weight of 255.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propanenitrile is sourced from PubChem (CID 663378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).