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

C16H21FN2O4S — CID 166786648

IUPAC2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid
SMILESCS(C)(C)CCOCn1nc(CC(=O)O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H21FN2O4S/c1-24(2,3)7-6-23-10-19-14-8-11(17)4-5-12(14)16(22)13(18-19)9-15(20)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeySHDUERDCSZZUQS-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.83
Rot. Bonds7

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

2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid (PubChem CID 166786648) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid
PubChem CID166786648
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid
SMILESCS(C)(C)CCOCn1nc(CC(=O)O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H21FN2O4S/c1-24(2,3)7-6-23-10-19-14-8-11(17)4-5-12(14)16(22)13(18-19)9-15(20)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeySHDUERDCSZZUQS-UHFFFAOYSA-N
XLogP1.83
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.83
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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Related Compounds

azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 166880501
6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole
CID 71574937
2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid
CID 163204502
2-[6-fluoro-1-[(3R,4R)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444608
2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 134342497
2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
CID 143415028
2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid
CID 70170629
2-[3-amino-5-(4-fluorophenyl)-2-pyridinyl]acetic acid
CID 46314255
2-(5-fluoro-3-methylindazol-1-yl)acetic acid
CID 84675846
6-fluoro-1-(2-hydroxyethoxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 15928670
2-(7-fluoroquinazolin-4-yl)acetic acid
CID 105458358
2-(7-cyclobutyl-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid
CID 163218907

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid?
The IUPAC name of 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid (CID 166786648) is 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid?
The canonical SMILES for 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid is CS(C)(C)CCOCn1nc(CC(=O)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]acetic acid?
The InChIKey is SHDUERDCSZZUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-24(2,3)7-6-23-10-19-14-8-11(17)4-5-12(14)16(22)13(18-19)9-15(20)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid?
2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid has a molecular weight of 356.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 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]acetic acid is sourced from PubChem (CID 166786648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).