5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine

C23H21FN3O5S- — CID 134495321

IUPAC5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
SMILESCCOc1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])ccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C23H22FN3O5S/c1-3-31-22-12-23(28)27(2)14-18(22)17-10-15(8-9-26-33(29)30)4-6-20(17)32-21-7-5-16(13-25)11-19(21)24/h4-7,10-12,14,26H,3,8-9H2,1-2H3,(H,29,30)/p-1
InChIKeyQWNUIZBIHIVMBK-UHFFFAOYSA-M
MW470.50 g/mol
LogP3.18
Rot. Bonds9

About 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine

5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine (PubChem CID 134495321) has the molecular formula C23H21FN3O5S- and a molecular weight of 470.50 g/mol. Its IUPAC name is 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine.

Molecular Properties

Compound Name5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
PubChem CID134495321
Molecular FormulaC23H21FN3O5S-
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC Name5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
SMILESCCOc1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])ccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C23H22FN3O5S/c1-3-31-22-12-23(28)27(2)14-18(22)17-10-15(8-9-26-33(29)30)4-6-20(17)32-21-7-5-16(13-25)11-19(21)24/h4-7,10-12,14,26H,3,8-9H2,1-2H3,(H,29,30)/p-1
InChIKeyQWNUIZBIHIVMBK-UHFFFAOYSA-M
XLogP3.18
TPSA116.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
The IUPAC name of 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine (CID 134495321) is 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine.
What is the SMILES notation for 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
The canonical SMILES for 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine is CCOc1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])ccc1Oc1ccc(C#N)cc1F.
What is the InChIKey of 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
The InChIKey is QWNUIZBIHIVMBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22FN3O5S/c1-3-31-22-12-23(28)27(2)14-18(22)17-10-15(8-9-26-33(29)30)4-6-20(17)32-21-7-5-16(13-25)11-19(21)24/h4-7,10-12,14,26H,3,8-9H2,1-2H3,(H,29,30)/p-1.
What are the key properties of 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine?
5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine has a molecular weight of 470.50 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine is sourced from PubChem (CID 134495321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).