5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid

C13H14ClNO4S — CID 107777172

IUPAC5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOC(=O)CC1(CSc2ncc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C13H14ClNO4S/c1-19-10(16)5-13(2-3-13)7-20-11-9(14)4-8(6-15-11)12(17)18/h4,6H,2-3,5,7H2,1H3,(H,17,18)
InChIKeyOXPDHQWRWAULSS-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.87
Rot. Bonds6

About 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid

5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 107777172) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID107777172
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOC(=O)CC1(CSc2ncc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C13H14ClNO4S/c1-19-10(16)5-13(2-3-13)7-20-11-9(14)4-8(6-15-11)12(17)18/h4,6H,2-3,5,7H2,1H3,(H,17,18)
InChIKeyOXPDHQWRWAULSS-UHFFFAOYSA-N
XLogP2.87
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid (CID 107777172) is 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid is COC(=O)CC1(CSc2ncc(C(=O)O)cc2Cl)CC1.
What is the InChIKey of 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is OXPDHQWRWAULSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-19-10(16)5-13(2-3-13)7-20-11-9(14)4-8(6-15-11)12(17)18/h4,6H,2-3,5,7H2,1H3,(H,17,18).
What are the key properties of 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid?
5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 315.78 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 107777172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).