ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate

C16H19NO4S — CID 141009876

IUPACethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2nc1SCOCCOC
InChIInChI=1S/C16H19NO4S/c1-3-21-16(18)13-10-12-6-4-5-7-14(12)17-15(13)22-11-20-9-8-19-2/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyXCOYWXIEQWYXKM-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.12
Rot. Bonds8

About ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate

ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate (PubChem CID 141009876) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate
PubChem CID141009876
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Nameethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2nc1SCOCCOC
InChIInChI=1S/C16H19NO4S/c1-3-21-16(18)13-10-12-6-4-5-7-14(12)17-15(13)22-11-20-9-8-19-2/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyXCOYWXIEQWYXKM-UHFFFAOYSA-N
XLogP3.12
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate (CID 141009876) is ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate is CCOC(=O)c1cc2ccccc2nc1SCOCCOC.
What is the InChIKey of ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate?
The InChIKey is XCOYWXIEQWYXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-3-21-16(18)13-10-12-6-4-5-7-14(12)17-15(13)22-11-20-9-8-19-2/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate?
ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate is sourced from PubChem (CID 141009876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).