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

C10H5N3O2S2 — CID 54691602

IUPAC2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#CCSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C10H5N3O2S2/c11-1-2-16-10-5(4-12)8-9(17-10)6(14)3-7(15)13-8/h3H,2H2,(H2,13,14,15)
InChIKeyUWZXLNYDENJHLU-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.78
Rot. Bonds2

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

2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (PubChem CID 54691602) has the molecular formula C10H5N3O2S2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
PubChem CID54691602
Molecular FormulaC10H5N3O2S2
Molecular Weight263.30 g/mol
Exact Mass262.98
IUPAC Name2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#CCSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C10H5N3O2S2/c11-1-2-16-10-5(4-12)8-9(17-10)6(14)3-7(15)13-8/h3H,2H2,(H2,13,14,15)
InChIKeyUWZXLNYDENJHLU-UHFFFAOYSA-N
XLogP1.78
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Azaperhydroepinylethylthio)-7-hydroxy-5-oxo-4-hydrothiopheno[3,2-b]pyridi ne-3-carbonitrile
CID 54676374
7-Hydroxy-5-oxo-2-(2-piperidylethylthio)-4-hydrothiopheno[3,2-b]pyridine-3-car bonitrile
CID 54676376
7-Hydroxy-2-(2-morpholin-4-ylethylthio)-5-oxo-4-hydrothiopheno[3,2-b]pyridine-3-carbonitrile
CID 54676378
2-(2-Cyanoethylthio)-7-hydroxy-5-oxo-4-hydrothiopheno[3,2-b]pyridine-3-carboni trile
CID 54733820
7-Hydroxy-5-oxo-2-{[2-(trifluoromethyl)benzyl]thio}-4,5-dihydrothieno[3,2-b]pyridine-3-carbonitrile
CID 54691596
7-hydroxy-2-methylsulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54691584
7-Hydroxy-5-oxo-2-(2-oxopropylthio)-4-hydrothiopheno[3,2-b]pyridine-3-carbonit rile
CID 54691601
7-hydroxy-2,3-dimethyl-4H-thieno[3,2-b]pyridin-5-one
CID 134855155
2-[(2-Fluorobenzyl)thio]-7-hydroxy-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-3-carbonitrile
CID 54691593
2-[(3-Fluorobenzyl)thio]-7-hydroxy-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-3-carbonitrile
CID 54691594
7-Hydroxy-5-oxo-2-{[3-(trifluoromethyl)phenyl]methylthio}-4-hydrothiopheno[3,2-b]pyridine-3-carbonitrile
CID 54691595
2-[(2,6-difluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54737228

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (CID 54691602) is 2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is N#CCSc1sc2c(O)cc(=O)[nH]c2c1C#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is UWZXLNYDENJHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O2S2/c11-1-2-16-10-5(4-12)8-9(17-10)6(14)3-7(15)13-8/h3H,2H2,(H2,13,14,15).
What are the key properties of 2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 54691602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).