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

C13H15NO4S — CID 107777153

IUPAC6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOC(=O)CC1(CSc2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C13H15NO4S/c1-18-11(15)6-13(4-5-13)8-19-10-3-2-9(7-14-10)12(16)17/h2-3,7H,4-6,8H2,1H3,(H,16,17)
InChIKeyDVSFXLJFDKZSDE-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.22
Rot. Bonds6

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

6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 107777153) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID107777153
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOC(=O)CC1(CSc2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C13H15NO4S/c1-18-11(15)6-13(4-5-13)8-19-10-3-2-9(7-14-10)12(16)17/h2-3,7H,4-6,8H2,1H3,(H,16,17)
InChIKeyDVSFXLJFDKZSDE-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

Analyze 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 107777155
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777172
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633
3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid
CID 107777149
methyl 2-[1-[[6-(dimethylcarbamoyl)pyridazin-3-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777050
methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776846
6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 79629157
methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778431
methyl 2-[1-(quinazolin-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107777058
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000327

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid (CID 107777153) is 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid is COC(=O)CC1(CSc2ccc(C(=O)O)cn2)CC1.
What is the InChIKey of 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is DVSFXLJFDKZSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-18-11(15)6-13(4-5-13)8-19-10-3-2-9(7-14-10)12(16)17/h2-3,7H,4-6,8H2,1H3,(H,16,17).
What are the key properties of 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid?
6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-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 6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 107777153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).