4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid

C18H14N2O3S — CID 54760398

IUPAC4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc(-c3cccs3)nc2)cc1
InChIInChI=1S/C18H14N2O3S/c21-17(20-10-12-3-5-13(6-4-12)18(22)23)14-7-8-15(19-11-14)16-2-1-9-24-16/h1-9,11H,10H2,(H,20,21)(H,22,23)
InChIKeyWXPFIFDFYBPMQT-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.44
Rot. Bonds5

About 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid

4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid (PubChem CID 54760398) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid
PubChem CID54760398
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc(-c3cccs3)nc2)cc1
InChIInChI=1S/C18H14N2O3S/c21-17(20-10-12-3-5-13(6-4-12)18(22)23)14-7-8-15(19-11-14)16-2-1-9-24-16/h1-9,11H,10H2,(H,20,21)(H,22,23)
InChIKeyWXPFIFDFYBPMQT-UHFFFAOYSA-N
XLogP3.44
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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6-(phenylethynyl)-N-(thiophen-3-ylmethyl)nicotinamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid (CID 54760398) is 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc(-c3cccs3)nc2)cc1.
What is the InChIKey of 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid?
The InChIKey is WXPFIFDFYBPMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-17(20-10-12-3-5-13(6-4-12)18(22)23)14-7-8-15(19-11-14)16-2-1-9-24-16/h1-9,11H,10H2,(H,20,21)(H,22,23).
What are the key properties of 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid?
4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid has a molecular weight of 338.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 54760398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).