3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile

C20H12N2O3S — CID 66577055

IUPAC3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#CC1C(=O)Nc2scc(-c3ccc(-c4ccccc4O)cc3)c2C1=O
InChIInChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,14,23H,(H,22,25)
InChIKeyVETSDIJERJUOJL-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.06
Rot. Bonds2

About 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile

3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 66577055) has the molecular formula C20H12N2O3S and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID66577055
Molecular FormulaC20H12N2O3S
Molecular Weight360.39 g/mol
Exact Mass360.06
IUPAC Name3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#CC1C(=O)Nc2scc(-c3ccc(-c4ccccc4O)cc3)c2C1=O
InChIInChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,14,23H,(H,22,25)
InChIKeyVETSDIJERJUOJL-UHFFFAOYSA-N
XLogP4.06
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile (CID 66577055) is 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile is N#CC1C(=O)Nc2scc(-c3ccc(-c4ccccc4O)cc3)c2C1=O.
What is the InChIKey of 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is VETSDIJERJUOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,14,23H,(H,22,25).
What are the key properties of 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 360.39 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyphenyl)phenyl]-4,6-dioxo-7H-thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 66577055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).