3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate

C17H11NO2S2 — CID 607455

IUPAC3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate
SMILESO=C(OCC#Cc1ccc(-c2ccccn2)s1)c1cccs1
InChIInChI=1S/C17H11NO2S2/c19-17(16-7-4-12-21-16)20-11-3-5-13-8-9-15(22-13)14-6-1-2-10-18-14/h1-2,4,6-10,12H,11H2
InChIKeyZNJPNCYUQOBEHR-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.08
Rot. Bonds3

About 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate

3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate (PubChem CID 607455) has the molecular formula C17H11NO2S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate.

Molecular Properties

Compound Name3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate
PubChem CID607455
Molecular FormulaC17H11NO2S2
Molecular Weight325.41 g/mol
Exact Mass325.02
IUPAC Name3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate
SMILESO=C(OCC#Cc1ccc(-c2ccccn2)s1)c1cccs1
InChIInChI=1S/C17H11NO2S2/c19-17(16-7-4-12-21-16)20-11-3-5-13-8-9-15(22-13)14-6-1-2-10-18-14/h1-2,4,6-10,12H,11H2
InChIKeyZNJPNCYUQOBEHR-UHFFFAOYSA-N
XLogP4.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate?
The IUPAC name of 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate (CID 607455) is 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate.
What is the SMILES notation for 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate?
The canonical SMILES for 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate is O=C(OCC#Cc1ccc(-c2ccccn2)s1)c1cccs1.
What is the InChIKey of 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate?
The InChIKey is ZNJPNCYUQOBEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S2/c19-17(16-7-4-12-21-16)20-11-3-5-13-8-9-15(22-13)14-6-1-2-10-18-14/h1-2,4,6-10,12H,11H2.
What are the key properties of 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate?
3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl thiophene-2-carboxylate is sourced from PubChem (CID 607455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).