5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid

C10H10ClNO4S — CID 114920107

IUPAC5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
SMILESCOC(=O)CCSc1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C10H10ClNO4S/c1-16-9(13)2-3-17-8-4-6(10(14)15)7(11)5-12-8/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyWRYCVPNYFNZLPS-UHFFFAOYSA-N
MW275.71 g/mol
LogP2.09
Rot. Bonds5

About 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid

5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid (PubChem CID 114920107) has the molecular formula C10H10ClNO4S and a molecular weight of 275.71 g/mol. Its IUPAC name is 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
PubChem CID114920107
Molecular FormulaC10H10ClNO4S
Molecular Weight275.71 g/mol
Exact Mass275.00
IUPAC Name5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
SMILESCOC(=O)CCSc1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C10H10ClNO4S/c1-16-9(13)2-3-17-8-4-6(10(14)15)7(11)5-12-8/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyWRYCVPNYFNZLPS-UHFFFAOYSA-N
XLogP2.09
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633
5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 114920159
2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid
CID 114920088
3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 105062859
1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid
CID 106767781
methyl 3-(5-chloro-2-hydrazinylpyrimidin-4-yl)sulfanylpropanoate
CID 80922919
methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate
CID 146317804
5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920125
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-2-carboxylic acid
CID 60730616
methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
CID 80885615
2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
CID 82365816
5-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920118

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid (CID 114920107) is 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid is COC(=O)CCSc1cc(C(=O)O)c(Cl)cn1.
What is the InChIKey of 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is WRYCVPNYFNZLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4S/c1-16-9(13)2-3-17-8-4-6(10(14)15)7(11)5-12-8/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid?
5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 275.71 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 114920107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).