4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile

C17H12N2O3S — CID 54689843

IUPAC4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESC=CCOc1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1
InChIInChI=1S/C17H12N2O3S/c1-2-7-22-11-5-3-10(4-6-11)13-9-23-17-14(13)15(20)12(8-18)16(21)19-17/h2-6,9H,1,7H2,(H2,19,20,21)
InChIKeyGENAVQOALWECKJ-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.40
Rot. Bonds4

About 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile

4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 54689843) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID54689843
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESC=CCOc1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1
InChIInChI=1S/C17H12N2O3S/c1-2-7-22-11-5-3-10(4-6-11)13-9-23-17-14(13)15(20)12(8-18)16(21)19-17/h2-6,9H,1,7H2,(H2,19,20,21)
InChIKeyGENAVQOALWECKJ-UHFFFAOYSA-N
XLogP3.40
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile (CID 54689843) is 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile is C=CCOc1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1.
What is the InChIKey of 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is GENAVQOALWECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-2-7-22-11-5-3-10(4-6-11)13-9-23-17-14(13)15(20)12(8-18)16(21)19-17/h2-6,9H,1,7H2,(H2,19,20,21).
What are the key properties of 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile?
4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 324.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 54689843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).