1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid

C17H19NO4S — CID 86294129

IUPAC1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESCOCCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIInChI=1S/C17H19NO4S/c1-21-9-10-22-12-3-4-14-13(11-12)15(5-8-18-14)23-17(16(19)20)6-2-7-17/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,19,20)
InChIKeyLQOXZZULYFZKOT-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.36
Rot. Bonds7

About 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid

1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 86294129) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID86294129
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESCOCCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIInChI=1S/C17H19NO4S/c1-21-9-10-22-12-3-4-14-13(11-12)15(5-8-18-14)23-17(16(19)20)6-2-7-17/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,19,20)
InChIKeyLQOXZZULYFZKOT-UHFFFAOYSA-N
XLogP3.36
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (CID 86294129) is 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is COCCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1.
What is the InChIKey of 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is LQOXZZULYFZKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-21-9-10-22-12-3-4-14-13(11-12)15(5-8-18-14)23-17(16(19)20)6-2-7-17/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86294129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).