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

C16H14N2O3S — CID 86291612

IUPAC1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#CCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIInChI=1S/C16H14N2O3S/c17-7-9-21-11-2-3-13-12(10-11)14(4-8-18-13)22-16(15(19)20)5-1-6-16/h2-4,8,10H,1,5-6,9H2,(H,19,20)
InChIKeyIPCHXGYIYQCWKM-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.24
Rot. Bonds5

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

1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 86291612) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID86291612
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#CCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIInChI=1S/C16H14N2O3S/c17-7-9-21-11-2-3-13-12(10-11)14(4-8-18-13)22-16(15(19)20)5-1-6-16/h2-4,8,10H,1,5-6,9H2,(H,19,20)
InChIKeyIPCHXGYIYQCWKM-UHFFFAOYSA-N
XLogP3.24
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate
CID 3168484
1-((6-Methoxyquinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294128
1-((6-(2-Methoxyethoxy)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294129
3-(6-Methoxy-2-methyl-3-propyl-quinolin-4-ylsulfanyl)-propionic acid
CID 706288
Ethyl 4-(2-Cyanoethylsulfanyl)-6-Methoxy-Quinoline-3-Carboxylate
CID 57385803
(6-Methoxy-2-methyl-quinolin-4-ylsulfanyl)-acetic acid
CID 649455
Methyl 2-(6-methoxy-2-methyl-4-quinolylthio)acetate
CID 864464
Propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
CID 864465
2-(4-(3-(Quinolin-6-yloxy)propoxy)phenylthio)hexanoic acid
CID 45270291
Ethyl 2-(4-(3-(quinolin-6-yloxy)propoxy)phenylthio)hexanoate
CID 54583638
Ethyl 4-(2-cyanoethylsulfanyl)-6-phenylmethoxyquinoline-3-carboxylate
CID 145959066
Ethyl 2-(6-methoxy-2-methyl-4-quinolylthio)acetate
CID 864463

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (CID 86291612) is 1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is N#CCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1.
What is the InChIKey of 1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is IPCHXGYIYQCWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c17-7-9-21-11-2-3-13-12(10-11)14(4-8-18-13)22-16(15(19)20)5-1-6-16/h2-4,8,10H,1,5-6,9H2,(H,19,20).
What are the key properties of 1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86291612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).