2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid

C14H12N2O3S — CID 115284148

IUPAC2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid
SMILESO=C(/C=C/c1cccnc1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H12N2O3S/c17-12(6-5-10-3-1-7-15-9-10)16-13(14(18)19)11-4-2-8-20-11/h1-9,13H,(H,16,17)(H,18,19)/b6-5+
InChIKeyDPKOBDITBWAWBY-AATRIKPKSA-N
MW288.33 g/mol
LogP2.10
Rot. Bonds5

About 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid

2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 115284148) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID115284148
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid
SMILESO=C(/C=C/c1cccnc1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H12N2O3S/c17-12(6-5-10-3-1-7-15-9-10)16-13(14(18)19)11-4-2-8-20-11/h1-9,13H,(H,16,17)(H,18,19)/b6-5+
InChIKeyDPKOBDITBWAWBY-AATRIKPKSA-N
XLogP2.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.10
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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Related Compounds

2-(pyridine-3-carbonylamino)-2-thiophen-2-ylacetic acid
CID 113278603
(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
CID 80750784
(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 114004802
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-N-(2-methyl-1-thiophen-2-ylpropyl)-3-phenylprop-2-enamide
CID 46613262
(E)-N-[(2R)-1-hydroxybutan-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 103919982
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
(E)-N-[1-(4-aminophenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 175541774
2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170592
(E)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
CID 9152454

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid (CID 115284148) is 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid is O=C(/C=C/c1cccnc1)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is DPKOBDITBWAWBY-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-12(6-5-10-3-1-7-15-9-10)16-13(14(18)19)11-4-2-8-20-11/h1-9,13H,(H,16,17)(H,18,19)/b6-5+.
What are the key properties of 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 288.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).