2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

C11H7N3O2S2 — CID 54733820

IUPAC2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#CCCSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C11H7N3O2S2/c12-2-1-3-17-11-6(5-13)9-10(18-11)7(15)4-8(16)14-9/h4H,1,3H2,(H2,14,15,16)
InChIKeyFYBRQWMMUDIJKS-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.17
Rot. Bonds3

About 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (PubChem CID 54733820) has the molecular formula C11H7N3O2S2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
PubChem CID54733820
Molecular FormulaC11H7N3O2S2
Molecular Weight277.33 g/mol
Exact Mass277.00
IUPAC Name2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#CCCSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C11H7N3O2S2/c12-2-1-3-17-11-6(5-13)9-10(18-11)7(15)4-8(16)14-9/h4H,1,3H2,(H2,14,15,16)
InChIKeyFYBRQWMMUDIJKS-UHFFFAOYSA-N
XLogP2.17
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (CID 54733820) is 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is N#CCCSc1sc2c(O)cc(=O)[nH]c2c1C#N.
What is the InChIKey of 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is FYBRQWMMUDIJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S2/c12-2-1-3-17-11-6(5-13)9-10(18-11)7(15)4-8(16)14-9/h4H,1,3H2,(H2,14,15,16).
What are the key properties of 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 54733820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).