(E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid

C13H11NO3S — CID 82516868

IUPAC(E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
SMILESCn1c(-c2cccs2)ccc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C13H11NO3S/c1-14-10(11-3-2-8-18-11)6-4-9(13(14)17)5-7-12(15)16/h2-8H,1H3,(H,15,16)/b7-5+
InChIKeyIUGHIQRXAAHCGT-FNORWQNLSA-N
MW261.30 g/mol
LogP2.21
Rot. Bonds3

About (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid

(E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid (PubChem CID 82516868) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
PubChem CID82516868
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name(E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
SMILESCn1c(-c2cccs2)ccc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C13H11NO3S/c1-14-10(11-3-2-8-18-11)6-4-9(13(14)17)5-7-12(15)16/h2-8H,1H3,(H,15,16)/b7-5+
InChIKeyIUGHIQRXAAHCGT-FNORWQNLSA-N
XLogP2.21
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
CID 82516717
3-amino-1-methyl-6-thiophen-2-ylpyridin-2-one
CID 82467248
(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82518392
(E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane
CID 159056668
(E)-3-(6-methyl-3-thiophen-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
CID 39196288
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77006999
(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82524768
(E)-3-[1-ethyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82520887
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-acetyl-1-propyl-6-thiophen-2-ylpyridin-2-one
CID 82516774
3-(hydroxymethyl)-1-pentyl-6-thiophen-2-ylpyridin-2-one
CID 82516662

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid (CID 82516868) is (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid is Cn1c(-c2cccs2)ccc(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is IUGHIQRXAAHCGT-FNORWQNLSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-14-10(11-3-2-8-18-11)6-4-9(13(14)17)5-7-12(15)16/h2-8H,1H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid?
(E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 261.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 82516868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).