3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile

C13H9N3O2S2 — CID 39158911

IUPAC3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C13H9N3O2S2/c14-4-2-6-19-13-15-11(17)10-8(7-20-12(10)16-13)9-3-1-5-18-9/h1,3,5,7H,2,6H2,(H,15,16,17)
InChIKeyXFDFUIZYHXZCNU-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.25
Rot. Bonds4

About 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile

3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile (PubChem CID 39158911) has the molecular formula C13H9N3O2S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
PubChem CID39158911
Molecular FormulaC13H9N3O2S2
Molecular Weight303.37 g/mol
Exact Mass303.01
IUPAC Name3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C13H9N3O2S2/c14-4-2-6-19-13-15-11(17)10-8(7-20-12(10)16-13)9-3-1-5-18-9/h1,3,5,7H,2,6H2,(H,15,16,17)
InChIKeyXFDFUIZYHXZCNU-UHFFFAOYSA-N
XLogP3.25
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile with MolForge

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Related Compounds

5-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 28896022
2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 25408886
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 7247141
2-(2-chlorophenyl)-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868535
5-(furan-2-yl)-2-[1-[(1-methylpyrazol-3-yl)methylsulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 75456629
N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7587928
5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 60561787
[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8784654
2-[(3,5-dimethylpiperidin-1-yl)methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197513
1-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 9291984
2-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158810
2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 25351173

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile (CID 39158911) is 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile is N#CCCSc1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?
The InChIKey is XFDFUIZYHXZCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S2/c14-4-2-6-19-13-15-11(17)10-8(7-20-12(10)16-13)9-3-1-5-18-9/h1,3,5,7H,2,6H2,(H,15,16,17).
What are the key properties of 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?
3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile has a molecular weight of 303.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 39158911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).