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

C17H11FN2O3S2 — CID 54693378

IUPAC2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCCC(=O)c2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H11FN2O3S2/c18-10-3-1-9(2-4-10)12(21)5-6-24-17-11(8-19)15-16(25-17)13(22)7-14(23)20-15/h1-4,7H,5-6H2,(H2,20,22,23)
InChIKeyDZHMHFFZGOZTRH-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.67
Rot. Bonds5

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

2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (PubChem CID 54693378) has the molecular formula C17H11FN2O3S2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
PubChem CID54693378
Molecular FormulaC17H11FN2O3S2
Molecular Weight374.42 g/mol
Exact Mass374.02
IUPAC Name2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCCC(=O)c2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H11FN2O3S2/c18-10-3-1-9(2-4-10)12(21)5-6-24-17-11(8-19)15-16(25-17)13(22)7-14(23)20-15/h1-4,7H,5-6H2,(H2,20,22,23)
InChIKeyDZHMHFFZGOZTRH-UHFFFAOYSA-N
XLogP3.67
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (CID 54693378) is 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is N#Cc1c(SCCC(=O)c2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is DZHMHFFZGOZTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O3S2/c18-10-3-1-9(2-4-10)12(21)5-6-24-17-11(8-19)15-16(25-17)13(22)7-14(23)20-15/h1-4,7H,5-6H2,(H2,20,22,23).
What are the key properties of 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 374.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 54693378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).