(E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid

C13H11NO2S — CID 22245698

IUPAC(E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccc(-c2ccccn2)s1
InChIInChI=1S/C13H11NO2S/c15-13(16)6-3-4-10-7-8-12(17-10)11-5-1-2-9-14-11/h1-5,7-9H,6H2,(H,15,16)/b4-3+
InChIKeyOHNXDNOVGZCKSE-ONEGZZNKSA-N
MW245.30 g/mol
LogP3.30
Rot. Bonds4

About (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid

(E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid (PubChem CID 22245698) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid
PubChem CID22245698
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name(E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccc(-c2ccccn2)s1
InChIInChI=1S/C13H11NO2S/c15-13(16)6-3-4-10-7-8-12(17-10)11-5-1-2-9-14-11/h1-5,7-9H,6H2,(H,15,16)/b4-3+
InChIKeyOHNXDNOVGZCKSE-ONEGZZNKSA-N
XLogP3.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid?
The IUPAC name of (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid (CID 22245698) is (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid?
The canonical SMILES for (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid is O=C(O)C/C=C/c1ccc(-c2ccccn2)s1.
What is the InChIKey of (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid?
The InChIKey is OHNXDNOVGZCKSE-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-13(16)6-3-4-10-7-8-12(17-10)11-5-1-2-9-14-11/h1-5,7-9H,6H2,(H,15,16)/b4-3+.
What are the key properties of (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid?
(E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid has a molecular weight of 245.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-pyridin-2-ylthiophen-2-yl)but-3-enoic acid is sourced from PubChem (CID 22245698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).