6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide

C16H13FN2O3S — CID 2769143

IUPAC6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide
SMILESO=C(NC1CCSC1=O)c1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C16H13FN2O3S/c17-11-2-4-12(5-3-11)22-14-6-1-10(9-18-14)15(20)19-13-7-8-23-16(13)21/h1-6,9,13H,7-8H2,(H,19,20)
InChIKeyLHBUNOORDNDGKK-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.77
Rot. Bonds4

About 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide

6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide (PubChem CID 2769143) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide
PubChem CID2769143
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide
SMILESO=C(NC1CCSC1=O)c1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C16H13FN2O3S/c17-11-2-4-12(5-3-11)22-14-6-1-10(9-18-14)15(20)19-13-7-8-23-16(13)21/h1-6,9,13H,7-8H2,(H,19,20)
InChIKeyLHBUNOORDNDGKK-UHFFFAOYSA-N
XLogP2.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide (CID 2769143) is 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide is O=C(NC1CCSC1=O)c1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide?
The InChIKey is LHBUNOORDNDGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-11-2-4-12(5-3-11)22-14-6-1-10(9-18-14)15(20)19-13-7-8-23-16(13)21/h1-6,9,13H,7-8H2,(H,19,20).
What are the key properties of 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide?
6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 2769143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).