4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid

C24H18N2O3S — CID 22592377

IUPAC4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid
SMILESCc1cn(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3cccnc3)sc12
InChIInChI=1S/C24H18N2O3S/c1-16-14-26(15-18-7-9-19(10-8-18)24(28)29)23(27)21-12-20(30-22(16)21)6-2-4-17-5-3-11-25-13-17/h3,5,7-14H,4,15H2,1H3,(H,28,29)
InChIKeyBUCJARAZYONWHO-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.11
Rot. Bonds4

About 4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid

4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid (PubChem CID 22592377) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid
PubChem CID22592377
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid
SMILESCc1cn(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3cccnc3)sc12
InChIInChI=1S/C24H18N2O3S/c1-16-14-26(15-18-7-9-19(10-8-18)24(28)29)23(27)21-12-20(30-22(16)21)6-2-4-17-5-3-11-25-13-17/h3,5,7-14H,4,15H2,1H3,(H,28,29)
InChIKeyBUCJARAZYONWHO-UHFFFAOYSA-N
XLogP4.11
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.11
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-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid?
The IUPAC name of 4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid (CID 22592377) is 4-[[7-methyl-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-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid is Cc1cn(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3cccnc3)sc12.
What is the InChIKey of 4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid?
The InChIKey is BUCJARAZYONWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-16-14-26(15-18-7-9-19(10-8-18)24(28)29)23(27)21-12-20(30-22(16)21)6-2-4-17-5-3-11-25-13-17/h3,5,7-14H,4,15H2,1H3,(H,28,29).
What are the key properties of 4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid?
4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid has a molecular weight of 414.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methyl-4-oxo-2-(3-pyridin-3-ylprop-1-ynyl)thieno[3,2-c]pyridin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 22592377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).