2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde

C16H21FN2O3S — CID 166786482

IUPAC2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde
SMILESCS(C)(C)CCOCn1nc(CC=O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H21FN2O3S/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/h4-5,7,10H,6,8-9,11H2,1-3H3
InChIKeyLQGFCQPVQDZGBT-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.95
Rot. Bonds7

About 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde

2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde (PubChem CID 166786482) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde
PubChem CID166786482
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde
SMILESCS(C)(C)CCOCn1nc(CC=O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H21FN2O3S/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/h4-5,7,10H,6,8-9,11H2,1-3H3
InChIKeyLQGFCQPVQDZGBT-UHFFFAOYSA-N
XLogP1.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
CID 161321462
7-Fluoro-3-(2-hydroxyethyl)-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]cinnolin-4-one
CID 166786141
Methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate
CID 166786406
2-[7-Fluoro-4-oxo-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid
CID 166786648
2-[4-Oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde
CID 163218978
1-methyl-3-(methylsulfonyl)cinnolin-4(1H)-one
CID 12421487
1-Methyl-3-methylsulfanylcinnolin-4-one
CID 21559130
1-Methyl-3-(methylsulfinyl)-4(1H)-cinnolinone
CID 21823682
1-(2,2-Dimethylpropyl)-3-methylcinnolin-4-one;ethane
CID 143796373
2-[4-Oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
CID 148908571
2-[5-Methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
CID 160612863
Dimethyl-[2-[[4-oxo-3-(2-oxoethyl)cinnolin-1-yl]methoxy]ethyl]sulfanium
CID 164000395

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde?
The IUPAC name of 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde (CID 166786482) is 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde?
The canonical SMILES for 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde is CS(C)(C)CCOCn1nc(CC=O)c(=O)c2ccc(F)cc21.
What is the InChIKey of 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde?
The InChIKey is LQGFCQPVQDZGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3S/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/h4-5,7,10H,6,8-9,11H2,1-3H3.
What are the key properties of 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde?
2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde has a molecular weight of 340.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde is sourced from PubChem (CID 166786482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).