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

C18H24N2O4S — CID 166786396

IUPACmethyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)c1nn(COCCS(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C18H24N2O4S/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/h6-9H,1,10-12H2,2-5H3
InChIKeyIZUQWGNHVVCFOS-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.25
Rot. Bonds7

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

methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate (PubChem CID 166786396) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate
PubChem CID166786396
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Namemethyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)c1nn(COCCS(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C18H24N2O4S/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/h6-9H,1,10-12H2,2-5H3
InChIKeyIZUQWGNHVVCFOS-UHFFFAOYSA-N
XLogP2.25
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]prop-2-enoate?
The IUPAC name of methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate (CID 166786396) is methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate is C=C(C(=O)OC)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]prop-2-enoate?
The InChIKey is IZUQWGNHVVCFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/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/h6-9H,1,10-12H2,2-5H3.
What are the key properties of methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate?
methyl 2-[4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]prop-2-enoate has a molecular weight of 364.47 g/mol, XLogP of 2.25, 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]prop-2-enoate is sourced from PubChem (CID 166786396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).