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

C18H26N2O4S — CID 166786407

IUPACmethyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate
SMILESCOC(=O)C(C)c1nn(COCCS(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C18H26N2O4S/c1-13(18(22)23-2)16-17(21)14-8-6-7-9-15(14)20(19-16)12-24-10-11-25(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyCJHUKNAVUUUVFX-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.34
Rot. Bonds7

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

methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate (PubChem CID 166786407) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate
PubChem CID166786407
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Namemethyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate
SMILESCOC(=O)C(C)c1nn(COCCS(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C18H26N2O4S/c1-13(18(22)23-2)16-17(21)14-8-6-7-9-15(14)20(19-16)12-24-10-11-25(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyCJHUKNAVUUUVFX-UHFFFAOYSA-N
XLogP2.34
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.34
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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Related Compounds

Ethyl 3-(6-ethyl-1-methyl-4-oxocinnolin-3-yl)propanoate
CID 324296
Methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
CID 148734299
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
CID 153170042
Ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
CID 163218986
Ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate
CID 163219010
Ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163219030
Ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163219069
Methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
CID 163219073
Methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate
CID 163219127
Methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163219154
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate?
The IUPAC name of methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate (CID 166786407) is methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate?
The canonical SMILES for methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate is COC(=O)C(C)c1nn(COCCS(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate?
The InChIKey is CJHUKNAVUUUVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-13(18(22)23-2)16-17(21)14-8-6-7-9-15(14)20(19-16)12-24-10-11-25(3,4)5/h6-9,13H,10-12H2,1-5H3.
What are the key properties of methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate?
methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]propanoate has a molecular weight of 366.48 g/mol, XLogP of 2.34, 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]propanoate is sourced from PubChem (CID 166786407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).