2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid

C17H11NO3S — CID 4556273

IUPAC2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid
SMILESO=C(O)C(=O)C(=Cc1ccsc1)c1ccc2ccccc2n1
InChIInChI=1S/C17H11NO3S/c19-16(17(20)21)13(9-11-7-8-22-10-11)15-6-5-12-3-1-2-4-14(12)18-15/h1-10H,(H,20,21)
InChIKeyXEIOVMVRJOZNBF-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.49
Rot. Bonds4

About 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid

2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid (PubChem CID 4556273) has the molecular formula C17H11NO3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid.

Molecular Properties

Compound Name2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid
PubChem CID4556273
Molecular FormulaC17H11NO3S
Molecular Weight309.35 g/mol
Exact Mass309.05
IUPAC Name2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid
SMILESO=C(O)C(=O)C(=Cc1ccsc1)c1ccc2ccccc2n1
InChIInChI=1S/C17H11NO3S/c19-16(17(20)21)13(9-11-7-8-22-10-11)15-6-5-12-3-1-2-4-14(12)18-15/h1-10H,(H,20,21)
InChIKeyXEIOVMVRJOZNBF-UHFFFAOYSA-N
XLogP3.49
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
CID 4675600
4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
CID 3583686
2-(2-thiophen-3-ylethenyl)quinoline
CID 3618780
copper;quinoline-2-carboxylic acid
CID 68537473
europium;quinoline-2-carboxylic acid
CID 87730482
potassium;hydride;quinoline-2-carboxylic acid
CID 174828478
(E)-3-phenyl-1-quinolin-2-ylprop-2-en-1-one
CID 23656826
4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid
CID 4014069
quinoline-2-carboxamide;hydrobromide
CID 141009871
copper(1+);quinoline-2-carboxylate
CID 159046158
iridium(3+);tris(quinoline-2-carboxylate)
CID 161052613
tris(quinoline-2-carboxylate);ruthenium(3+)
CID 15777317

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid?
The IUPAC name of 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid (CID 4556273) is 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid.
What is the SMILES notation for 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid?
The canonical SMILES for 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid is O=C(O)C(=O)C(=Cc1ccsc1)c1ccc2ccccc2n1.
What is the InChIKey of 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid?
The InChIKey is XEIOVMVRJOZNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S/c19-16(17(20)21)13(9-11-7-8-22-10-11)15-6-5-12-3-1-2-4-14(12)18-15/h1-10H,(H,20,21).
What are the key properties of 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid?
2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid has a molecular weight of 309.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid is sourced from PubChem (CID 4556273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).