(3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate

C16H9Cl2NO2S — CID 2819747

IUPAC(3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate
SMILESO=C(Oc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C16H9Cl2NO2S/c17-10-7-11(18)9-12(8-10)21-16(20)15-5-4-14(22-15)13-3-1-2-6-19-13/h1-9H
InChIKeyFDWFVTFGTWVWGG-UHFFFAOYSA-N
MW350.23 g/mol
LogP5.34
Rot. Bonds3

About (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate

(3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate (PubChem CID 2819747) has the molecular formula C16H9Cl2NO2S and a molecular weight of 350.23 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate
PubChem CID2819747
Molecular FormulaC16H9Cl2NO2S
Molecular Weight350.23 g/mol
Exact Mass348.97
IUPAC Name(3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate
SMILESO=C(Oc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C16H9Cl2NO2S/c17-10-7-11(18)9-12(8-10)21-16(20)15-5-4-14(22-15)13-3-1-2-6-19-13/h1-9H
InChIKeyFDWFVTFGTWVWGG-UHFFFAOYSA-N
XLogP5.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.23
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate?
The IUPAC name of (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate (CID 2819747) is (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate is O=C(Oc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccccn2)s1.
What is the InChIKey of (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate?
The InChIKey is FDWFVTFGTWVWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO2S/c17-10-7-11(18)9-12(8-10)21-16(20)15-5-4-14(22-15)13-3-1-2-6-19-13/h1-9H.
What are the key properties of (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate?
(3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate has a molecular weight of 350.23 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 5-pyridin-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 2819747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).