3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid

C13H10N2O3S — CID 43171744

IUPAC3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESO=C(/C=C/c1cccnc1)Nc1ccsc1C(=O)O
InChIInChI=1S/C13H10N2O3S/c16-11(4-3-9-2-1-6-14-8-9)15-10-5-7-19-12(10)13(17)18/h1-8H,(H,15,16)(H,17,18)/b4-3+
InChIKeyWHHYJWBYASFXGA-ONEGZZNKSA-N
MW274.30 g/mol
LogP2.49
Rot. Bonds4

About 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid

3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid (PubChem CID 43171744) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid
PubChem CID43171744
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESO=C(/C=C/c1cccnc1)Nc1ccsc1C(=O)O
InChIInChI=1S/C13H10N2O3S/c16-11(4-3-9-2-1-6-14-8-9)15-10-5-7-19-12(10)13(17)18/h1-8H,(H,15,16)(H,17,18)/b4-3+
InChIKeyWHHYJWBYASFXGA-ONEGZZNKSA-N
XLogP2.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid (CID 43171744) is 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid is O=C(/C=C/c1cccnc1)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is WHHYJWBYASFXGA-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-11(4-3-9-2-1-6-14-8-9)15-10-5-7-19-12(10)13(17)18/h1-8H,(H,15,16)(H,17,18)/b4-3+.
What are the key properties of 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid?
3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43171744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).