(E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid

C12H9NO2S — CID 139757336

IUPAC(E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1cccnc1)c1ccsc1
InChIInChI=1S/C12H9NO2S/c14-12(15)11(10-3-5-16-8-10)6-9-2-1-4-13-7-9/h1-8H,(H,14,15)/b11-6+
InChIKeyLUFATUKSEFQUQE-IZZDOVSWSA-N
MW231.28 g/mol
LogP2.77
Rot. Bonds3

About (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid

(E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid (PubChem CID 139757336) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid
PubChem CID139757336
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name(E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1cccnc1)c1ccsc1
InChIInChI=1S/C12H9NO2S/c14-12(15)11(10-3-5-16-8-10)6-9-2-1-4-13-7-9/h1-8H,(H,14,15)/b11-6+
InChIKeyLUFATUKSEFQUQE-IZZDOVSWSA-N
XLogP2.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid
CID 129285754
(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 21094111
(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-pyridin-3-ylprop-2-enoic acid
CID 88706336
(Z)-2-(4-methoxy-3-methylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 83956228
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid
CID 69453243
3-[(Z)-2-fluoro-2-phenylethenyl]pyridine
CID 141385895
(NZ)-N-[(E)-3-phenyl-4-pyridin-3-ylbut-3-en-2-ylidene]hydroxylamine
CID 101384779
(Z)-2-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 83956223
3-(4-bromophenyl)-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-one
CID 69433515
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
CID 17015853

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid?
The IUPAC name of (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid (CID 139757336) is (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid is O=C(O)/C(=C/c1cccnc1)c1ccsc1.
What is the InChIKey of (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid?
The InChIKey is LUFATUKSEFQUQE-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-12(15)11(10-3-5-16-8-10)6-9-2-1-4-13-7-9/h1-8H,(H,14,15)/b11-6+.
What are the key properties of (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid?
(E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid has a molecular weight of 231.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid is sourced from PubChem (CID 139757336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).