1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid

C18H15NO4S — CID 155514644

IUPAC1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccsc1
InChIInChI=1S/C18H15NO4S/c20-17(21)14-9-19(8-12-4-2-1-3-5-12)10-15(18(22)23)16(14)13-6-7-24-11-13/h1-7,9-11,16H,8H2,(H,20,21)(H,22,23)
InChIKeyAOSJFBRLNIRWNP-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.28
Rot. Bonds5

About 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid

1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 155514644) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid
PubChem CID155514644
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccsc1
InChIInChI=1S/C18H15NO4S/c20-17(21)14-9-19(8-12-4-2-1-3-5-12)10-15(18(22)23)16(14)13-6-7-24-11-13/h1-7,9-11,16H,8H2,(H,20,21)(H,22,23)
InChIKeyAOSJFBRLNIRWNP-UHFFFAOYSA-N
XLogP3.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid (CID 155514644) is 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid is O=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccsc1.
What is the InChIKey of 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is AOSJFBRLNIRWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-17(21)14-9-19(8-12-4-2-1-3-5-12)10-15(18(22)23)16(14)13-6-7-24-11-13/h1-7,9-11,16H,8H2,(H,20,21)(H,22,23).
What are the key properties of 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid?
1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 155514644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).