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

C20H16FNO2S — CID 86291609

IUPAC1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(-c4ccccc4F)cc23)CCC1
InChIInChI=1S/C20H16FNO2S/c21-16-5-2-1-4-14(16)13-6-7-17-15(12-13)18(8-11-22-17)25-20(19(23)24)9-3-10-20/h1-2,4-8,11-12H,3,9-10H2,(H,23,24)
InChIKeyGRBRYCKMGXMVRY-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.14
Rot. Bonds4

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

1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 86291609) has the molecular formula C20H16FNO2S and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID86291609
Molecular FormulaC20H16FNO2S
Molecular Weight353.42 g/mol
Exact Mass353.09
IUPAC Name1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(-c4ccccc4F)cc23)CCC1
InChIInChI=1S/C20H16FNO2S/c21-16-5-2-1-4-14(16)13-6-7-17-15(12-13)18(8-11-22-17)25-20(19(23)24)9-3-10-20/h1-2,4-8,11-12H,3,9-10H2,(H,23,24)
InChIKeyGRBRYCKMGXMVRY-UHFFFAOYSA-N
XLogP5.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ruzinurad
CID 86294127
3-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-3-yl}-propionic acid
CID 10367597
3-{3''-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-propionic acid
CID 10479990
1-(Quinolin-4-ylthio)cyclobutanecarboxylic acid
CID 86279861
1-((6-(2-(Trifluoromethyl)phenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291610
1-((6-Cyclopropylquinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291611
1-((6-Methylquinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291818
1-((7-Bromoquinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291819
1-((6-(Trifluoromethyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294126
1-((6-(3-Fluorophenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294305
1-((6-(4-Fluorophenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294306
1-((6-(3-(Trifluoromethyl)phenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294307

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (CID 86291609) is 1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccnc3ccc(-c4ccccc4F)cc23)CCC1.
What is the InChIKey of 1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is GRBRYCKMGXMVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO2S/c21-16-5-2-1-4-14(16)13-6-7-17-15(12-13)18(8-11-22-17)25-20(19(23)24)9-3-10-20/h1-2,4-8,11-12H,3,9-10H2,(H,23,24).
What are the key properties of 1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86291609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).