4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid

C23H16N2O3S — CID 22592304

IUPAC4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3sc(C#CCc4cccnc4)cc3c2=O)cc1
InChIInChI=1S/C23H16N2O3S/c26-22-20-13-19(5-1-3-16-4-2-11-24-14-16)29-21(20)10-12-25(22)15-17-6-8-18(9-7-17)23(27)28/h2,4,6-14H,3,15H2,(H,27,28)
InChIKeyOMDCMWCOBGAPKH-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.80
Rot. Bonds4

About 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid

4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid (PubChem CID 22592304) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid
PubChem CID22592304
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Name4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3sc(C#CCc4cccnc4)cc3c2=O)cc1
InChIInChI=1S/C23H16N2O3S/c26-22-20-13-19(5-1-3-16-4-2-11-24-14-16)29-21(20)10-12-25(22)15-17-6-8-18(9-7-17)23(27)28/h2,4,6-14H,3,15H2,(H,27,28)
InChIKeyOMDCMWCOBGAPKH-UHFFFAOYSA-N
XLogP3.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid (CID 22592304) is 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3sc(C#CCc4cccnc4)cc3c2=O)cc1.
What is the InChIKey of 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid?
The InChIKey is OMDCMWCOBGAPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S/c26-22-20-13-19(5-1-3-16-4-2-11-24-14-16)29-21(20)10-12-25(22)15-17-6-8-18(9-7-17)23(27)28/h2,4,6-14H,3,15H2,(H,27,28).
What are the key properties of 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid?
4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid has a molecular weight of 400.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 22592304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).