7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one

C16H23FN2O3S — CID 166786141

IUPAC7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one
SMILESCS(C)(C)CCOCn1nc(CCO)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H23FN2O3S/c1-23(2,3)9-8-22-11-19-15-10-12(17)4-5-13(15)16(21)14(18-19)6-7-20/h4-5,10,20H,6-9,11H2,1-3H3
InChIKeyNEWJYALWBCHGLP-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.74
Rot. Bonds7

About 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one

7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one (PubChem CID 166786141) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one
PubChem CID166786141
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one
SMILESCS(C)(C)CCOCn1nc(CCO)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H23FN2O3S/c1-23(2,3)9-8-22-11-19-15-10-12(17)4-5-13(15)16(21)14(18-19)6-7-20/h4-5,10,20H,6-9,11H2,1-3H3
InChIKeyNEWJYALWBCHGLP-UHFFFAOYSA-N
XLogP1.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one?
The IUPAC name of 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one (CID 166786141) is 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one.
What is the SMILES notation for 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one?
The canonical SMILES for 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one is CS(C)(C)CCOCn1nc(CCO)c(=O)c2ccc(F)cc21.
What is the InChIKey of 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one?
The InChIKey is NEWJYALWBCHGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-23(2,3)9-8-22-11-19-15-10-12(17)4-5-13(15)16(21)14(18-19)6-7-20/h4-5,10,20H,6-9,11H2,1-3H3.
What are the key properties of 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one?
7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one has a molecular weight of 342.44 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-4-one is sourced from PubChem (CID 166786141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).