2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid

C13H15NO4S — CID 107777155

IUPAC2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
SMILESCOC(=O)CC1(CSc2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C13H15NO4S/c1-18-11(15)7-13(3-4-13)8-19-10-6-9(12(16)17)2-5-14-10/h2,5-6H,3-4,7-8H2,1H3,(H,16,17)
InChIKeyWORAKLZTULSYRN-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.22
Rot. Bonds6

About 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid

2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 107777155) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID107777155
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
SMILESCOC(=O)CC1(CSc2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C13H15NO4S/c1-18-11(15)7-13(3-4-13)8-19-10-6-9(12(16)17)2-5-14-10/h2,5-6H,3-4,7-8H2,1H3,(H,16,17)
InChIKeyWORAKLZTULSYRN-UHFFFAOYSA-N
XLogP2.22
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid (CID 107777155) is 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid is COC(=O)CC1(CSc2cc(C(=O)O)ccn2)CC1.
What is the InChIKey of 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is WORAKLZTULSYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-18-11(15)7-13(3-4-13)8-19-10-6-9(12(16)17)2-5-14-10/h2,5-6H,3-4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid?
2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 107777155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).