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

C17H23FN2O4S — CID 166786406

IUPACmethyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(COCCS(C)(C)C)c2cc(F)ccc2c1=O
InChIInChI=1S/C17H23FN2O4S/c1-23-16(21)10-14-17(22)13-6-5-12(18)9-15(13)20(19-14)11-24-7-8-25(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeySJUWKSYVGNPCOV-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.92
Rot. Bonds7

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

methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate (PubChem CID 166786406) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate
PubChem CID166786406
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Namemethyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(COCCS(C)(C)C)c2cc(F)ccc2c1=O
InChIInChI=1S/C17H23FN2O4S/c1-23-16(21)10-14-17(22)13-6-5-12(18)9-15(13)20(19-14)11-24-7-8-25(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeySJUWKSYVGNPCOV-UHFFFAOYSA-N
XLogP1.92
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate?
The IUPAC name of methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate (CID 166786406) is methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate?
The canonical SMILES for methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate is COC(=O)Cc1nn(COCCS(C)(C)C)c2cc(F)ccc2c1=O.
What is the InChIKey of methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate?
The InChIKey is SJUWKSYVGNPCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-23-16(21)10-14-17(22)13-6-5-12(18)9-15(13)20(19-14)11-24-7-8-25(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3.
What are the key properties of methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate?
methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate has a molecular weight of 370.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate is sourced from PubChem (CID 166786406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).