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

C11H8N2O3S2 — CID 54691601

IUPAC7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESCC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C11H8N2O3S2/c1-5(14)4-17-11-6(3-12)9-10(18-11)7(15)2-8(16)13-9/h2H,4H2,1H3,(H2,13,15,16)
InChIKeySYGNTFLAOAYLCB-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.85
Rot. Bonds3

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

7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile (PubChem CID 54691601) has the molecular formula C11H8N2O3S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile
PubChem CID54691601
Molecular FormulaC11H8N2O3S2
Molecular Weight280.33 g/mol
Exact Mass280.00
IUPAC Name7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESCC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C11H8N2O3S2/c1-5(14)4-17-11-6(3-12)9-10(18-11)7(15)2-8(16)13-9/h2H,4H2,1H3,(H2,13,15,16)
InChIKeySYGNTFLAOAYLCB-UHFFFAOYSA-N
XLogP1.85
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile (CID 54691601) is 7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile is CC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N.
What is the InChIKey of 7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is SYGNTFLAOAYLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S2/c1-5(14)4-17-11-6(3-12)9-10(18-11)7(15)2-8(16)13-9/h2H,4H2,1H3,(H2,13,15,16).
What are the key properties of 7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile?
7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-oxo-2-(2-oxopropylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 54691601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).