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

C17H24N2O4S — CID 166786377

IUPACmethyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(COCCS(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N2O4S/c1-22-16(20)11-14-17(21)13-7-5-6-8-15(13)19(18-14)12-23-9-10-24(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyWHOGRVWWZUEZBB-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.78
Rot. Bonds7

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

methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate (PubChem CID 166786377) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate
PubChem CID166786377
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namemethyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(COCCS(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N2O4S/c1-22-16(20)11-14-17(21)13-7-5-6-8-15(13)19(18-14)12-23-9-10-24(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyWHOGRVWWZUEZBB-UHFFFAOYSA-N
XLogP1.78
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.78
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-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate?
The IUPAC name of methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate (CID 166786377) is methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate is COC(=O)Cc1nn(COCCS(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate?
The InChIKey is WHOGRVWWZUEZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-22-16(20)11-14-17(21)13-7-5-6-8-15(13)19(18-14)12-23-9-10-24(2,3)4/h5-8H,9-12H2,1-4H3.
What are the key properties of methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate?
methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate has a molecular weight of 352.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetate is sourced from PubChem (CID 166786377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).