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

C15H9FN2O2S2 — CID 54691594

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C15H9FN2O2S2/c16-9-3-1-2-8(4-9)7-21-15-10(6-17)13-14(22-15)11(19)5-12(20)18-13/h1-5H,7H2,(H2,18,19,20)
InChIKeyBZDPPFBNPGXNOF-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.60
Rot. Bonds3

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

2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (PubChem CID 54691594) has the molecular formula C15H9FN2O2S2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
PubChem CID54691594
Molecular FormulaC15H9FN2O2S2
Molecular Weight332.38 g/mol
Exact Mass332.01
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C15H9FN2O2S2/c16-9-3-1-2-8(4-9)7-21-15-10(6-17)13-14(22-15)11(19)5-12(20)18-13/h1-5H,7H2,(H2,18,19,20)
InChIKeyBZDPPFBNPGXNOF-UHFFFAOYSA-N
XLogP3.60
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (CID 54691594) is 2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is N#Cc1c(SCc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is BZDPPFBNPGXNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O2S2/c16-9-3-1-2-8(4-9)7-21-15-10(6-17)13-14(22-15)11(19)5-12(20)18-13/h1-5H,7H2,(H2,18,19,20).
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 332.38 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 54691594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).