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

C15H10N2O2S2 — CID 54691588

IUPAC2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C15H10N2O2S2/c16-7-10-13-14(11(18)6-12(19)17-13)21-15(10)20-8-9-4-2-1-3-5-9/h1-6H,8H2,(H2,17,18,19)
InChIKeyRUTJXLBHEFLMNK-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.46
Rot. Bonds3

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

2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (PubChem CID 54691588) has the molecular formula C15H10N2O2S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
PubChem CID54691588
Molecular FormulaC15H10N2O2S2
Molecular Weight314.39 g/mol
Exact Mass314.02
IUPAC Name2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C15H10N2O2S2/c16-7-10-13-14(11(18)6-12(19)17-13)21-15(10)20-8-9-4-2-1-3-5-9/h1-6H,8H2,(H2,17,18,19)
InChIKeyRUTJXLBHEFLMNK-UHFFFAOYSA-N
XLogP3.46
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (CID 54691588) is 2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is N#Cc1c(SCc2ccccc2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is RUTJXLBHEFLMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S2/c16-7-10-13-14(11(18)6-12(19)17-13)21-15(10)20-8-9-4-2-1-3-5-9/h1-6H,8H2,(H2,17,18,19).
What are the key properties of 2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 54691588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).