1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid

C20H17NO2S — CID 123153817

IUPAC1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(-c4ccccc4)cc23)CCC1
InChIInChI=1S/C20H17NO2S/c22-19(23)20(10-4-11-20)24-18-9-12-21-17-8-7-15(13-16(17)18)14-5-2-1-3-6-14/h1-3,5-9,12-13H,4,10-11H2,(H,22,23)
InChIKeyOVSPMRQSJFCNNY-UHFFFAOYSA-N
MW335.43 g/mol
LogP5.00
Rot. Bonds4

About 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid

1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 123153817) has the molecular formula C20H17NO2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID123153817
Molecular FormulaC20H17NO2S
Molecular Weight335.43 g/mol
Exact Mass335.10
IUPAC Name1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(-c4ccccc4)cc23)CCC1
InChIInChI=1S/C20H17NO2S/c22-19(23)20(10-4-11-20)24-18-9-12-21-17-8-7-15(13-16(17)18)14-5-2-1-3-6-14/h1-3,5-9,12-13H,4,10-11H2,(H,22,23)
InChIKeyOVSPMRQSJFCNNY-UHFFFAOYSA-N
XLogP5.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid (CID 123153817) is 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccnc3ccc(-c4ccccc4)cc23)CCC1.
What is the InChIKey of 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is OVSPMRQSJFCNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2S/c22-19(23)20(10-4-11-20)24-18-9-12-21-17-8-7-15(13-16(17)18)14-5-2-1-3-6-14/h1-3,5-9,12-13H,4,10-11H2,(H,22,23).
What are the key properties of 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid?
1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenylquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 123153817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).